Publication List

*-Corresponding author(s).
Statistic Data extracted from Web of Science by the end of year 2016.
Total Articles: 162
Sum of the Times Cited: 4110
Average Citations per Article: 26.01
H-Index: 37

A. Invited Reviews and Book Chapters

1. Lu X*, Lin MC,
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. Lu X*,Yuan QH, Xu X, Wang NQ, Zhang QE
Covalent Chemistry for the Sidewalls of Carbon Nanotubes.(in Chinese)
Advances in Physical Chemistry of Solid Surfaces (Book) , Xiamen University Press: Xiamen, 2005.
3. Xu X*, Lu X, Wang NQ, Zhang QE
Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces
Acta Physico-Chimica Sinica (20th anniversary special issue), 20 (2004) 1045-1054.
4. Lu X*, Chen ZF*
Curved Pi-Conjugation and the Related Chemistry of Small Fullerenes ( smaller than C60) and Single-Wall Carbon Nanotubes.
Chem. Rev., 105 (2005), 3643-3696. (Online Text)
5. Zhou Z, Lu X*, Chen ZF*
Curvature, Aromaticity and reactivity of Single-walled carbon nanotubes.
Chemistry of Carbon nanotubes, Volume 1, V.A. Basiuk and E.A. Basiuk (Ed.), American Scientific Publishers, pp 47-73, 2008.

B. Publications in Peer-Reviewed Journals

|2017|2016|2015|2014|2013|2012|2011|2010|2009|2008|2007|2006|2005|2004|2003|2002|2001|2000| 1999|1998|1997|1996|1995|1994|



167. Shen WB, Xiao XY, Sun Q, Zhou B, Zhu XQ, Yan JZ, *Lu X, *Ye LW,
Highly Site Selective Formal [5+2] and [4+2] Annulations of Isoxazoles with Heterosubstituted Alkynes by Platinum Catalysis: Rapid Access to Functionalized 1,3-Oxazepines and 2,5-Dihydropyridines
Angew. Chem. Int. Ed., 2017, 56(2), 605-609. (DOI: 10.1002/anie.201610042) Online Text


166. Zhu CQ,Yang CX, Wang YH, Lin G,Yang YH, Wang XY, Zhu J, Chen XY, *Lu X, *Liu G, *Xia HP
CCCCC pentadentate chelates with planar Mobius aromaticity and unique properties.
Sci. Adv., 2016, 2(8), e1601031. Online text
165. Shu C, Wang YH, Shen CH, Ruan PP, *Lu X, *Ye LW,
Gold-Catalyzed Intermolecular Ynamide Amination-Initiated Aza-Nazarov Cyclization: Access to Functionalized 2-Aminopyrroles
Org. Lett., 2016,18(13), pp 3254-3257. Online Text
164. Shu C, Shen CH, Wang YH, Li L, Li T, *Lu X, *Ye LW,
Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization
Org. Lett., 2016,18(18), pp 4630-4633. Online Text
163. Pan F, Li XL, Chen XM, Shu C,Ruan PP, Shen CH, *Lu X, *Ye LW,
Catalytic Ynamide Oxidation Strategy for the Preparation of alpha-Functionalized Amides
Acs Catal., 2016,6(9), pp 6055-6062. Online text
162. Hou ZW, Mao ZY, Zhao HB, Melcamu YY; *Lu X, Song JS, *Xu HC,
Electrochemical C-H/N-H Functionalization for the Synthesis of Highly Functionalized (Aza)indoles
Angew. Chem. Int. Ed., 2016,55(32), pp 9168-9172. online text
161. Xiong P,Xu F, Qian XY, Melcamu YY, Song JS, *Lu X, *Xu HC
Copper-Catalyzed Intramolecular Oxidative Amination of Unactivated Internal Alkenes
Chem. Eur. J., 2016, 22(13), pp 4379-4383. Online text
160. Zhu L, Xiong P, Mao ZY, Wang YH, Yan XM, Lu X, Xu HC*
Electrocatalytic Generation of Amidyl Radicals for Olefin Hydroamidation: Use of Solvent Effects to Enable Anilide Oxidation.
Angew. Chem. Int. Ed., 2016, 55(6), pp 2226-2229. Online text
159. Zeng H, Chen XM, *Lu X
Through-space Homoconjugation and Homoaromaticity in S4N4 and Se4N4.
J. Xiamen Univ. (Natural Sci.) , 2016, 55(6), pp 793-796.
158. Chen SX, Chen XM, *Lu X
Sigma-aromaticity in Diborane and its congeners.
J. Xiamen Univ. (Natural Sci.) , 2016, 55(3), pp 305-308.
157. Wang XC, Wang Y, Yang HY, Fang HX, Chen RX, Sun YB, Zheng NF, Tan K, Lu X, Tian ZQ, *Cao XY.
Assembled molecular face-rotating polyhedral to transfer chirality from two to three dimensions.
Nature Comm., 2016, 7, 12469. Online text


156. Li L, ZhouB, Wang YH,Shu C, Pan YF, *Lu X, *Ye LW,
Zinc-Catalyzed Alkyne Oxidation/C-H Functionalization: Highly Site-Selective Synthesis of Versatile Isoquinolones and 汕-Carbolines,
Angew. Chem. Int. Ed., 2015,54(28), pp 8245-8249.
155. Shu C, Wang YH, Zhou B, Li, X L, Ping YF, *Lu X, *Ye LW,
Generation of 汐-imino gold carbenes through gold-catalyzed intermolecular reaction of azides with ynamides
J. Am. Chem. Soc., 2015,137(30), pp 9567-9570.
154. Zhou AH, He Q, Shu C, Yu YF, Liu S, Zhao T, Zhang W, *Lu X, *Ye LW,
Atom-economic generation of gold carbenes: Gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles
Chem. Sci., 2015,6(2), pp 1265-1271.
153. Shu Cㄛ Liu RF, Liu S, Li JQ, Yu YF, He Q, *Lu X, *Ye LW,
Practical, modular, and general synthesis of 3-coumaranones through gold-catalyzed intermolecular alkyne oxidation strategy
Chem. Asian J., 2015,10(1), pp 91-95. Online text
152. Wang HN,Lu SF, Zhang YW, Lan F, Lu X, *Xiang Y,
Pristine graphene dispersion in solvents and its application as a catalyst support: a combined theoretical and experimental study
J. Mater. Chem. A, 2015,3(12), pp 6282-6285.
151. *Lin W, *Wu A, Lu X, Tang X, Obenchain DA, Novick S,
Internal dynamics in the molecular complex of CF3CN and H2O.
Phys. Chem. Chem. Phys., 2015, 17(26), pp 17266-17270.


150. Ye MQ, Liu RF, Zeng H, Tan K, *Lu X.
Mechanism of Lewis-acid-catalyzed intramolecular coupling of sp(3) C-H bond and alkene: A theoretical investigation.
J. Theor. & Comput. Chem., 2014, 13(2), 1450015.
149. Wu X, Tan K, *Tang ZC,*Lu X,
Hydrogen bonding in microsolvation: photoelectron imaging and theoretical studies on Au-x(-)-(H2O)(n) and Au-x(-)-(CH3OH)(n) (x=1, 2; n=1, 2) complexes,
Phys. Chem. Chem. Phys., 2014, 16(10), pp4771-4777.
148. Zhu CQ, Luo M, Zhu Q, *Zhu J, Schleyer PvR, Wu JC, Lu X, *Xia HP.
Planar Mobius Aromatic Pentalenes Incorporating 16 and 18 Valence Electron Osmiums.
Nature Comm., 2014, 5, 3265.


147. Tan YZ, Li J, Du MY, Lin SC, *Xie SY, *Lu X, Huang RB Zheng LS.
Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography.
Chem. Sci., 2013, 4(7), pp 2967-2970.
146. Zhu CQ, Li SH, Luo M, Zhou XX, Niu YF, Lin ML, *Zhu J, Cao ZX, Lu X, Wen TB, Xie ZX, Schleyer PvR, *Xia HP.
Stabilizing Antiaromatic and Strained Five-membered Rings by a Transition Metal
Nature Chem., 2013, 5, pp 698-703.
145. Xiao X, *Liu CY, He Q, Han MJ, Meng M, Lei H, *Lu X.
Control of the Charge Distribution and Modulation of the Class II-III Transition in Weakly Coupled Mo-2-Mo-2 Systems.
Inorg. Chem., 2013, 52(21), pp 12624-12633.
144. Deng LL, Xie SL, Yuan C, Liu RF, Feng J, Sun LC, Lu X, *Xie SY, Huang, RB, Zheng LS
High LUMO energy level C-60(OCH3)(4) derivatives: Electronic acceptors for photovoltaic cells with higher open-circuit voltage
Solar Energy Mater. & Solar Cells, 2013,111, pp 193-199.
143. *Ding KN, Xia XZ, *Lu X, Li JQ,
DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface.
Chin. J. Struct. Chem., 2013, 32(6), pp 936-948.


142. Liu ZL, Xie H, Qin ZB, Cong R, Wu X, *Tang ZC, *Lu X, He J.
Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)n- (n=1-3): Experiment and theory.
J. Chem. Phys., 2012, 137(20), 204302.
141. Wu JY, *Wang TS, Shu CY, Lu X, Wang CR.
Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations,
Chin. J. Chem., 2012, 30(4), pp 765-770.
140. Li C, Zhu L, Zhu Z,Fu H, Jenkins G, Wang CM,Zou Y, Lu X, *Yang CJ,
Backbone modification promotes peroxidase activity of G-quadruplex-based DNAzyme,
Chem. Comm., 2012, 48(67), pp 8347-8349.
139. *Chen ZF,Wu JI, Corminboeuf C, Bohmann J, Lu X, Hirsch A, Schleyer PvR.
Is C-60 buckminsterfullerene aromatic?
Phys. Chem. Chem. Phys., 2012,14(43), pp 14886-14891.
138. Chen JH, Gao ZY, Weng QH, Jiang WS, He Q, Liang H, Deng LL, Xie SL, Huang HY, Lu X, Xie SY*, Shi K*, Huang RB, Zheng LS
Combustion Synthesis and Electrochemical Properties of Small Hydrofullerene C50H10.
Chem. Eur. J. , 2012,18(11), pp 3408-3415.
137. Zhou YH, Tan K, *Lu X
Insights into the Solvato-/thermo-promoted Intramolecular Electron Transfer in a TTF-sigma-TCNQ Dyad with an Extremely Low HOMO-LUMO Gap
J. Theor. & Comput. Chem. , 2012, 11(3), pp599-609.
136. Zhou YH, Tan K, *Lu X
Chameleon ground state and Excited States of EDT-TTF-Im-F4TCNQ radical dyad in Different Environments.
J. Theor. & Comput. Chem. , 2012, 11(3), pp505-525.


135. Tan YZ, Chen RT, Liao ZJ, Li J, Zhu F, Lu X, Xie SY*, Li J*, Huang R-B, Zheng L-S
Carbon arc production of heptagon-containing fullerene[68].
Nature Comm., , 2011, 2, 420. (Online Text)
134. Weng QH, Qiao H, Sun D, Huang H-Y, Xie SY*, Lu X*, Huang R-B, Zheng L-S
Separation and Characterization of C70(C14H10) and C70(C5H6) from an Acetylene每Benzene每Oxygen Flame.
J. Phys. Chem., C , 2011, 115(22), 11016-11022 (Online Text)
133. Wu X, Xie H, Qin ZB, Tan K, Tang ZC*,Lu X*
Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX (X = Cl, Br, I) and AuCl.
J. Phys. Chem., A , 2011, 115(24), 6321-6326. (Online Text)
132. Wang WJ, He Q, Zhong FT, Liu CY,* Lu X*, Murillo CA*
Experimental and Theoretical Evidence of Aromatic Behavior in Heterobenzene-like Molecules having Metal每Metal Multiple Bonds.
Chem. Eur. J. , 2011, 17(37), 10288-10296. (Online Text)
131. Liang XH, Wu X, Dong T, Qin ZB, Tan K, Lu X*, Tang ZC*
Dinitrogen-ligated Triaurum Cation, Aurodiazenylium, Auronitrenium, Auroammonia and Auroammonium.
Angew. Chem. Int. Ed. , 2011, 50(9), 2166-2170; Angew. Chem. , 2011, 123(9), 2214-2218. (Online Text)


130. An DL, Wang JJ, Dong T, Yang Y, Wen TB, Zhu HP,* Lu X,* Wang Y
Mononuclear Bis(imino)arylcopper(I) N-Heterocyclic Carbene Complex: Synthesis, Structure, and Reaction with Organic Azide
Eur. J. Inorg. Chem. , 2010, 4506-4512. (Online Text)
129. Wang TS, Feng L, Wu JY, Xu W, Xiang JF, Tan K, Ma YH, Zheng JP, Jiang L, Lu X*, Shu CY*, Wang CR*
Planar Quinary-Cluster inside a Fullerene Cage : Synthesis and Structural Characterizations of Sc3NC@C80-Ih.
J. Am. Chem. Soc. , 2010, 132, 16362-16364.(Communication) (Online Text)
128. Tan YZ, Li J, Zhu F, Han X, Jiang WS, Huang RB, Zheng ZP, Qian ZZ, Chen RT, Liao ZJ, Xie SY*, Lu X*, Zheng LS.
Chlorofullerenes featuring triple sequentially fused pentagons
Nature Chemistry , 2010, 2, 269-273. (Cover article) (Online Text)
127. Weng QH, He Q, Liu T, Huang HY, Chen JH, Gao, ZY, Xie SY,* Lu X*, Huang RB, Zheng LS
Simple Combustion Production and Characterization of Octahydro[60]fullerene with a Non-IPR C60 Cage
J. Am. Chem. Soc. , 2010,132, 15093-15095. (Communication) (Online Text)
126. Tan YZ, Li J, Zhou T, Peng YQ, Lin SC, Lu X, Zhan ZP, Xie SY*, Huang RB, Zheng LS
Pentagon-Fused Hollow Fullerene in C78 Family Retrieved by Chlorination
J. Am. Chem. Soc. , 2010, 132, 12648-12652. (Communication) (Online Text)
125. Chivers T*, Hilts R W, Jin P, Chen ZF*, Lu X*
Synthesis, ,Properties, and Bishomoaromaticity of the First Tetrahalogenated Derivative of a 1,5-Diphosphadithiatetrazocine: A Combined Experimental and Computational Investigation
Inorg. Chem., 2010,49, 3810-3815. (Online Text)
124. Jin P, Zhou Z, Hao C, Gao ZX, Tan K, Lu X*, Chen ZF*
NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n=68, 78 and 80)
Phys. Chem. Chem. Phys. , 2010, 12(39), 12442-12449. ( Cover article) (Online Text)
123. Zhang Q*, Song LC, Lu X, Huang RB, Zheng LS
The odd-even alternation of heteroatom-doped carbon clusters AuCn- (n <= 12): Experimental observations and density functional studies
J. Mol. Struct. , 2010, 967 153-158.
122. Wang TS, Wu JY, Xu W, Xiang JF, Lu X, Li B, Jiang L, Shu CY*, Wang CR*
Spin Divergence Induced by Exohedral Modification: ESR Study of Sc3C2@C80 Fulleropyrrolidine
ANGEW. CHEM.-INT. ED. , 2010,49, 1786-1789. ANGEW. CHEM. , 2010,122(10), 1830-1833. (Communication) Online Text
121. Li B, Shu CY*, Lu X*, Dunsch L, Chen ZF, Dennis TJS, Shi ZQ, Jiang L, Wang TS, Xu W, Wang CR*
Addition of Carbene to the Equator C70 To Produce the Most Stable C71H2 Isomer: 2aH-2(12)a-Homo(C70-D5h(6))[5,6]fullerene
ANGEW. CHEM.-INT. ED. , 2010, 49, 962-966; ANGEW. CHEM., 2010, 122(5), 974-978. (Communication) Online Text
Highlighted by Nature China, Cheung F., ※In search for a stable isomer§, Published online: 13 January 2010, doi:10.1038/nchina.2010.4.


120. Zhang Q, Yue SP, Lu X*, Chen ZF*, Huang RB, Zheng LS, Schleyer PvR,
Homoconjugation/Homoaromaticity in Main Group Inorganic Molecules
J. Am. Chem. Soc. , 2009, 131, 9789-9799.(Online Text)
Featured by Rzepa, H. S. The importance of being bonded, Nature Chemistry, 2009, 1, 510-512.
119. Wang TS, Chen N, Xiang JF, Li B, Wu JY, Xu W, Jiang L, Tan K, Shu CY*, Lu X*, Wang CR*
Russian-Doll-Type Metal Carbide Endofullerene: Synthesis, Isolation, and Characterization of Sc4C2@C80.
J. Am. Chem. Soc. , 2009,131, 16646-16647. (Communication)(Online Text)
Hilighted by Withers N. Endohedral fullerenes: Cage within a cage, Nature Chemistry, 2010, 2, 4-5. doi:10.1038/nchem.476
Hilighted by Brindley L. Playing with "Russian-Doll" Fullerenes, Chemistry World, 2009, 6(12).
Hilighted by Halford B. Metallofullerene Matryoshka, Chem. & Eng. News, 2009, 87(45), 40.


118. Tan YZ, Han X, Wu X, Meng YY, Zhu F, Qian ZZ, Liao ZJ, Chen MH, Lu X, Xie SY*, Huang RB, Zheng LS
An Entrant of Smaller Fullerene: C56 Captured by Chlorines and Aligned in Linear Chains
J. Am. Chem. Soc. , 2008, 130, 15240-15241. (Communication) (Online Text)
117. Tan YZ, Liao ZJ, Qian ZZ, Chen RT, Wu X, Liang H, Han X, Meng YY, Zhu F, Zhou SJ, Zheng ZP, Lu X, Xie SY*, Huang RB, Zheng LS
Two Ih-symmetry-breaking C60 isomers stabilized by chlorination
Nature Material, 2008,7, 790-794. (Online Text)
116. Han X, Zhou SJ, Tan YZ, Wu X, Gao F, Liao ZJ, Huang RB, Feng YQ, Lu X, Xie SY*, Zheng LS
Crystal structures of Saturn-like C50Cl10 and pineapple-shaped C64Cl4: Geometric implications of double- and triple-pentagon-fused chlorofullerenes
ANGEW. CHEM.-INT. ED. , 2008,47, 5340-5343. (Communication) Online Text
ANGEW. CHEM. , 2008,120(29), 5420-5423. Online Text
115. Hu YF,Lu X*
Relative stability of the key enamine, oxazolidinone, and imine intermediates in some proline-catalyzed asymmetric reactions
Chin. J. Struct. Chem. , 2008, 27, 547-552.
114. Zheng A, Zhang H, Lu X, Liu SB, Deng F*
Theoretical predictions of P-31 NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts
J. Phys. Chem. B , 2008,112, 4496-4505. (Online Text)
113. Zhang HL, Zheng AM, Yu HG, Li SH, Lu X, Deng F*
Formation, location, and photocatalytic reactivity of methoxy species on Keggin 12-H3PW12O40: A joint solid-state NMR spectroscopy and DFT calculation study.
J. Phys. Chem. C , 2008,112, 15765-15770. (Online Text)


112. 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. , 2007,129, 2171-2177. (Online Text)
111 N. Chen, L. Z. Fan, K. Tan, Y. Q. Wu, C.Y. Shu, X. Lu*, C.-R. Wang,*
Comparative spectroscopic and reactivity studies of Sc3-xYxN@C80 (x = 0-3)
J. Phys. Chem. C, 111(2007) 11823-11828. (Online Text)
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@C-82 derivative bearing a single phosphorus substituent via a zwitterion approach
J. Am. Chem. Soc. , 129(2007) 10636-10637. (Communication) (Online Text)
109 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) 2011-2013. (Online Text)
108. Chen Z*, Jiang DE*, X. Lu, Bettinger HF,, Dai S,, Schleyer PV,, Houk KN
Open-shell singlet character of cyclacenes and short zigzag nanotubes
Org. Lett. , 9(2007) 5449-5452. (Online Text)
107. 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. (Online Text)
106. 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. Online Text
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.


104. K. Tan, X. Lu*, C.R. Wang,
Unprecedented m4-C26- Anion in the Endofullerene Sc4C2@C80.
J. Phys. Chem. B, 110(2006) 11098-11102. (Online Text)
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. (Online Text)
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. (Online Text)
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., 2006, 118, 2161-2165; Angew. Chem. Int. Ed. 2006, 45, 2107-2111. (Communication) Online Text
99. 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. (Online Text)
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. (Online Text)
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. (Online Text)


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. (Online Text)
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. (Online Text)
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. (Online Text)
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. (Online Text)


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 (Online Text)
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. (Online Text)
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. Online Text
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. (Online Text)
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. (Online Text)


80. X. Lu*, Q. Yuan, Q. Zhang
Sidewall-Epoxidation of Single-Walled Carbon Nanotubes.
Org. Lett., 5 (2003) 3527-3530. (Online Text)
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. (Online Text)
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 C2V 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. (Online Text)
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 (Online Text)
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. (Online Text)
73. X. Lu*
Diradical Mechanism for the [2+2] Cycloaddition of Ethylene on Si(100) Surface
J. Am. Chem. Soc., 125 (2003) 6384-6385. (Online Text)
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.



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. (Online Text)
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. (Online Text)
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 XCnX (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 NanCln (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. (Online Text)
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. (Online Text)
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. (Online Text)



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. (Online Text)
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. (Online Text)
49. G. Fu, X. Lu, X. Xu, H.L. Wan,
Energetics of CO2 Activation on Metal Surface.
J. Mol. Catal.(China), 15 (2001) 484.



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. (Online Text)
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. (Online Text)
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. C2Sm-(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. (Online Text)


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. (Online Text)
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.  (Online Text)
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.  (Online Text)
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.  (Online Text)
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.  Online Text
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. 


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.


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.


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).


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.


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.