► Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, ‘Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts’, J. Am. Chem. Soc., 127(2005)3989-3996.

► Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, ‘Mechanisms of initial propane activation on molybdenum oxides: A density functional theory study’, J. Phys. Chem. B., 109 (2005) 6416-6421.

► Jian Wan*, Xin Xu*, Yanliang Ren, Guangfu Yang, ‘Computational Evidence for the Protonation of α-84 Phycocyanobilin and its Interaction with the Protein Moiety in C-phycocyanin’, J. Phys. Chem. B109 (22) (2005) 11088-11090.

► Xian-Yong Yu, Shu-Hui Cai, Xin Xu,* and Zhong Chen,* ‘NMR and theoretical study on the coordination ways and solution structures of the interaction systems between diperoxovanadate complexes and histidine-like ligands’, Inorg. Chem., 44(19) (2005) 6755-6762.

► Wu DY, Zheng JZ, Ren B, Xu X, Tian ZQ, ‘A theoretical study of the influence of interaction between transition metal atoms and carbon monoxide on infrared and Raman intensities of the C-O stretching vibration’, Spectroscopy and Spectral Analysis 25 (2005): 365-368.

► Shu-Hong Zhang, Zhi-Yuan Jiang, Zhao-Xiong Xie*, Xin Xu, Rong-Bin Huang, Lan-Sun Zheng, ‘Growth of Silver Nanowires from Solutions: A Cyclic Penta-twinned-crystal Growth Mechanism’ J. Phys. Chem. B109 (19) (2005) 9416-9421. 

 

► Xin Xu, and William A. Goddard III*,  The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions (London Forces, electrostatics, and hydrogen bonding), spin states, and Thermochemical Properties, Proc. Natl. Acad. Sci. USA, 101(9) (2004) 2673-2677.

► Xin Xu,* Qingsong Zhang, Richard P. Muller, and William A. Goddard III* ‘An Extended Hybrid Density Functional (X3LYP) with Improved Descriptions of Nonbond Interactions and Thermodynamic Properties of Molecular Systems’, J. Chem. Phys., 122 (2005) 014105.

► Xin Xu*, William A. Goddard, III*, The Extended Perdew-Burke-Ernzerhof Functional with Improved Accuracy for Thermodynamic and Electronic Properties of Molecular Systems, J. Chem. Phys., 121 (2004) 4068-4087.

► Xin Xu, and William A. Goddard III*, Bonding Properties of Water Dimer: A Comparative Study of Density Functional Theories, J. Phys. Chem., A, 108(12) (2004) 2305-2313.

► Xin Xu* and William A. Goddard III,* ‘Assessment of Handy-Cohen optimized exchange density functional (OPTX)’, J. Phys. Chem. A 108, (2004) 8495-8504.

► Xin Xu*, Gang Fu, William A. Goddard III* and Roy. A. Periana Selective Oxidation of CH4 to CH3OH by the Catalytica (bpym)PtCl2 catalyst: Theoretical Study, Studies in Surface Science and Catalysis, 147 (2004) 505-510.

► X. Xu*, X. Lu, N.Q. Wang, and Q.E. Zhang， ‘Cluster modeling of chemisorption and reactions on metal oxide surfaces’， Acta Physico-Chimica Sinica, 20 (2004) 1045-1054. (invited review) 

► Jian Wan*, Yanliang Ren, Jianming Wu and Xin Xu* Time-dependent density functional theory investigation of electronic excited states of tetraoxaporphyrin dication and porphycene, J. Phys. Chem. A108(2004)9453-9460.

► Julius T. Su, Xin Xu, and William A. Goddard III*, ‘Fast and Accurate Description of Water Clusters Using X3LYP, an Extended Density Functional’, J. Phys. Chem. A., 108(47)(2004)10518-10526.

► Wei-Qiao Deng, Xin Xu, William A. Goddard III*, ‘A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Wall Carbon Nanotubes’, Nano Lett., 4(12) (2004) 2331-2335.

► W.Q. Deng, X. Xu, W.A. Goddard III* New strategies for Reversible Hydrogen Storage for Transportation Applications, Phys. Rev. Letters, 92 (2004) 166103.

► Hai-Ming Zhang, Zhao-Xiong Xie*, Bing-Wei Mao, Xin Xu*, Self-assembly of normal alkanes on the Au(111) surfaces, Chem. Eur. J. 2004, 10, 1415-1422. DOI: 10.1002/chem.200305334

► Xin Xu*, Chaojie Wang, Zhaoxiong Xie, Xin Lu, Mingshu Chen, and Kenichi Tanaka, “Adsorbate Lone-Pair-Electron Stimulated Charge Transfer between Surface Dangling Bonds: Methanol Chemisorption on Si(111)-7x7”, Chem. Phys. Letters, 388 (2004) 190-194.

► Shu-Hong Zhang, Zhao-Xiong Xie*, Zhi-Yuan Jiang, Xin Xu, Su-Yuan Xie, Rong-Bin Huang, Lan-Sun Zheng, Synthesis of Silver Nanotubes by Electroless Deposition in Porous Anodic Alumina Templates, Chem. Comm., 2004(9) 1106-1107.

 

► Xin Lu, Zeng Su, Xin Xu, Nanqin Wang and Qianer Zhang, The Chemistry of HN3 on Ge(100)-2x1: A Theoretical Study, Chem. Phys. Letters, 371 (2003) 172-177.

► Lu X, Tian F, Xu X, Wang NQ, Zhang Q, ‘Theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes’ J. Am. Chem. Soc., 125 (34) (2003) 10459-10464 

► Adri C.T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu and William A. Goddard III, ‘ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems’, J. Phys. Chem. A 107, (2003) 3803-3811.

► Deyin Wu, Bin Ren, Xin Xu, Guo-Kun Liu, Zhi-Lin Yang, and Zhong-Qun Tian, ‘Periodic Trends in the Bonding and Vibrational Coupling: Pyridine Interacting with Transition Metals and Noble Metals Studied by Surface-Enhanced Raman Spectroscopy and Density Functional Theory’, J. Chem. Phys., 119(3),(2003) 1701-1709.

► Chaojie Wang, Xin Xu* , Song Ye and Qianer Zhang, ‘Theoretical Study of the Insertion Reactions of Zr+ with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4’, J. Phys. Chem., A 107 (2003) 6681-6687.

► Xin Xu, Jeremy Kua, Roy A. Periana, and William A. Goddard III*, ‘Structure, Bonding and Stability of Catalytica Pt(II) Catalyst: A Computational Study’, Organometallics, 22(10) (2003) 2057-2068.

 

► Congjie Zhang, Zexing Cao，Haishun Wu，Xin Xu  Qianer Zhang, ‘Electronic spectra of polyynes HC2nH’, Acta Phys-Chim Sin, 18(7),(2002) 585 (in Chinese). 张聪杰，曹泽星, 武海顺, 徐昕，张乾二, ‘聚炔烃电子吸收光谱的理论研究，Electronic spectra of polyynes HC2nH’, 物理化学学报，18(7),(2002) 585.

► Z.X. Xie, X. Xu, B.W. Mao and K. Tanaka,  ‘Self-assembled Binary monolayers of n-alkanes on Reconstructed Au(111) and HOPG surfaces’, Langmuir, 18(8)(2002)3113-3116.

► Z. X. Xie, Z.F. Huang, X. Xu, ‘Influence of the Reconstruction on the Structure of Self-Assembled Normal-Alkane Monolayers on Au(111) Surfaces’, Phys. Chem. Chem. Phys., 4(8)(2002)1486-1489.

► G. Fu, X. Lu, X. Xu, H.L. Wan, ‘The UBI-QEP Study of CO Activation on the Metal Surfaces’, Chem. J. Chin. Univ., 23(2002) 1570-1573 (in Chinese). 傅刚，吕鑫，徐昕，万惠霖，‘CO2 在金属表面活化的UBI-QEP 方法研究’, 高等学校化学学报，23(2002) 1570-1573. 

► X. Lu, X. Xu, N. Wang, Q. Zhang,  Functionalization of the C(100)-2x1 Surface by 1,3-Dipolar Cycloaddition: A Theoretical Prediction, J. Phys. Chem.B., 106 (23) (2002) 5972-5974 

► Xin Lu, Xin Xu, Nanqin Wang, Qianer Zhang. M.C. Lin, ‘High Charge Flexibility of the Surface Dangling Bonds on the Si(111)-77 Surface and NH3 Chemisorption: A DFT Study’, Chem. Phys. Letters, 355(2002)365-370.

► Xin Lu, Xin Xu, Nanqin Wang, and Qianer Zhang, ‘A Theoretical Study of 1,3-Dipolar Cycloadditions on the C (100)-21 Surface’, J. Org. Chem., 67(2002) 515-520.

► Xin Lu, Liling Zhang, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized?’ J. Phys. Chem., B106(2002) 2136-2139.

► X. Lu, X. Xu, J.M. Wu, 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.

► De-Yin Wu, Bin Ren, Yu-Xiong Jiang, Xin Xu, Zhong-Qun Tian, ‘Density functional study and normal mode analysis of the bonding and vibrational frequency shift of pyridine-M (M = Cu, Ag, Au, Cu+, Ag+, Au+ and Pt) complexes’, J. Phys. Chem., A 106(39) (2002)9042-9052.

► Jeremy Kua, Xin Xu, Roy A. Periana and William A. Goddard, ‘Stability and Thermodynamic of the Catalytica PtCl2 Type Catalyst for Activating Methane to Methanol: A Computational Study’, Organometallics, 21(2002)511-525.

► Deepshikha Datta, Nagarajan Vaidehi, Xin Xu, and William A. Goddard III, ‘Mechanism for Antibody Catalysis of the Oxidation of Water by Singlet Dioxygen’, Proc. Natl. Acad. Sci USA, 99(5)(2002)2636-2641.

► C.J. Zhang, X. Xu*, Q.E. Zhang, ‘Geometry Optimizaion of Cn (n=2-30) with Genetic Algorithm’, Chem. Phys. Letters,364(3-4)(2002)213-219

► X. Xu*, S.-Y. Kang and T. Yamabe, ‘Nitridation of Si(100)-(2x1) Surface by NH3: A Quantum Chemical Cluster Model Study’, Phys. Rev. Letters,88(2002)076106.

► Xin Xu*, Song-Yun Kang and Tokio Yamabe, ‘Mechanisms for NH3 Decomposition on Si(100)-(2x1)A Surface: A Quantum Chemical Cluster Model Study’, Chemistry -A European Journal, 8(23) (2002) 5351-5362

► Xin Xu, Francesco Faglioni and William A. Goddard III, ‘Methane Activation by Transition Metal Oxides MOx (M=Cr,Mo,W; x=1,2,3)’, J. Phys. Chem., A106 (31) (2002) 7171-7176.

► Xin Xu, and William A. Goddard III, ‘Peroxone Chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3/H2O2’, Proc. Natl. Acad. Sci. USA, 99 (2002) 15308-15312.

► Xin Xu, Richard P. Muller, and William A. Goddard III, ‘The Reaction of Singlet Oxygen with Dry Water, a Water Catalyzed Mechanism’, Proc. Natl. Acad. Sci. USA, 99(6)(2002)3376-338

► Xin Lu, Feng Tian, Yabing Feng, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Sidewall Oxidation and Complexation of Carbon Nanotubes by Base-Catalyzed Cycloaddition of Transition Metal Oxide: A Theoretical Prediction’, Nano Lett., 2(2002)1325-1327

► Cao Zhi-ji, Wang Chao-jie, Wu De-yin, Lu Xin, Tian Zhong-qun, Xu Xin* and Zhang Qian-er, ‘Density Functional Studies of M-Py (M=Cu, Ag, Au, Ni, Pd, Pt) Molecular Clusters, Chem. J. Chin. Univ., 23(Suppl)(2002)90-93. 曹志霁，王朝杰，吴德印，吕鑫，田中群，徐昕，张乾二，‘M-Py (M=Cu, Ag, Au, Ni, Pd, Pt) 分子簇成键性质的DFT研究’，高等学校化学学报，23（增刊）（2002）90-93.

 

► Takashi Kato, Song-Yun Kang, Xin Xu, and Tokio Yamabe ‘Possible Dissociative Adsorptions of CH3OH and CH3NH2 on the Si(100)-21 Surface’, J. Phys. Chem., B105(2001)10340-10347.

► 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. B105 (2001)10069.

► 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.

► Paul Wentworth, Jr., Lyn H. Jones, Anita D. Wentworth, Xueyong Zhu, Nicholas Larsen, Ian A. Wilson, Xin Xu, William A. Goddard III, Kim D. Janda, Albert Eschenmoser and Richard A. Lerner, ‘Catalytic Oxidation of Water by Antibodies’, Science, 293(2001)1806.

► 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, B44, (2001) 473-476.吕鑫, M.C. Lin, 徐昕, 王南钦, 张乾二, ‘六元和五元芳香化合物在Si(001)-2x1面上的Diels-Alder加成反应—结合能与芳香化合物共振能的相关性,’ 中国科学 (B辑), 31(6)(2001)504-507.

► X.Xu*, S.-Y. Kang, and T. Yamabe, ‘NH3 Dissociative Adsorption on Si(100)-(2x1) surface: A B3LYP Quantum Chemical Cluster Model Study’, Bull. Chem. Soc. Jpn., 74(5) (2001) 817-825

 

► Wu DY, Xu X*, Shi P, Ren B, Tian ZQ*, 吴德印， 徐昕，施平，任斌，田中群，‘氢吸附于Pt(100)面的吸附体系蔟模拟和Raman谱性质计算，’, 光散射学报, 12(2) (2000) 111-115.

► Yao JL, Xu X, Wu DY, Xie Y, Ren B, Tian ZQ, Pan GP, Sun DM, Xue KH, ‘Electronic properties of metal nanorods probed by surface-enhanced Raman spectroscopy’, Pure Appl Chem, 72(1-2) (2000) 221-228.

► J. L. Yao, X. Xu, Y. Xie, B. Ren, D.Y. Wu and Z. Q. Tian, G. P. Pan, D.M. Sun and K. H. Xue, ‘Surface-Enhanced Raman Scattering from Metal Nano-Rod Array’, Chem. Commun. 2000, 1627.

► Z.X. Xie, X. Xu, J. Tang, B.W. Mao, ‘Reconstruction-dependant self-assembly of n-alkanes on Au(111)’, J. Phys. Chem., B104(49) (2000) 11719-11722.

► Xin Lu, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Chemisorption-induced Oligomerization of CO over Strongly Basic Sites of MgO Solid: A Hybrid B3LYP Study’, J. Phys. Chem., B104(2000)10024-10031.

► Hong Chen, Rong-bin Huang, Xin Lu, Zi-chao Tang, Xin Xu, Lan-sun Zheng, ‘Studies on Carbon/ Sulfur Cluster Anions Produced by Laser Vaporization: Experiment(Collision-induced Dissociation) and Theory (ab initio Calculation) (I)’, J. Chem. Phys., 112(21)(2000)9310-9318.

► Z.X. Xie, X. Xu, J. Tang, B.W. Mao, ‘Molecular Packing in Self-assembled Monolayers of Normal Alkane on Au(111) Surfaces’, Chem. Phys. Letters, 323(2000)209

► Wu DY, Xu X*, Ren B, Cao ZJ, Shi P, Tian ZQ*, ‘A quantum chemical study of pi-back-donation bond and Raman intensity of 1+ electronic state of Pt-CO molecule’, Spectrosc Spect Anal, 20(6) (2000) 793-796 (in Chinese). 吴德印， 徐昕，任斌，曹志霁，施平，田中群，‘Pt-CO 1+分子态的  反馈键与拉曼光谱强度的量子化学研究，’, 光谱学与光谱分析, 20(6) (2000) 793-796. 

► 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. Letters, 326(2000)485.

► G, Fu, X. Lu, X. Xu, H.L. Wan, ‘Energetics of CO2 Activation on Metal Surfaces’, J. Mol. Catal. (China), 15(2001)484. (傅刚，吕鑫，徐昕，万惠霖，‘CO2 在金属表面活化的能学方法研究’，分子催化，15(2001)484-487)