Zhiyuan Jiang, Tao Xu, Zhaoxiong Xie*, Zhiwei Lin, Xi Zhou, Xin Xu, Rongbin Huang, Lansun Zheng, ‘Molten Salt Route toward the Growth of ZnO Nanowires in Unusual Growth Directions’, J. Phys. Chem. B, 2005, 109(49), 23269-23273. DOI: 10.1021/jp054566r.

Xianyong Yu, Shuhui Cai, Xin Xu*, 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., 2005, 44(19), 6755-6762. DOI: 10.1021/ic050739f.

Jian Wan*, Xin Xu*, Yanliang Ren, Guangfu Yang, ‘A Time Dependent Density Functional Theory Study of α-84 Phycocyanobilin Chromophore in C-Phycocyanin’, J. Phys. Chem. B, 2005, 109 (22) 11088-11090. DOI: 10.1021/jp0515380.

Shuhong Zhang, Zhiyuan Jiang, Zhaoxiong Xie*, Xin Xu, Rongbin Huang, Lansun Zheng, ‘Growth of Silver Nanowires from Solutions: A Cyclic Penta-Twinned-Crystal Growth Mechanism’, J. Phys. Chem. B, 2005, 109(19), 9416-9421. DOI: 10.1021/jp0441036.

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, 2005, 109(13), 6416-6421. DOI: 10.1021/jp0454974.

Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, ‘Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts’, J. Am. Chem. Soc., 2005, 127(11), 3989-3996. DOI: 10.1021/ja0441099.

Deyin Wu, Jianzhou Zheng, Bin Ren, Xin Xu, Zhongqun Tian, ‘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’, Spectrosc. and Spect. Anal., 2005, 25(3), 365-368.

Xin Xu*, Qingsong Zhang, Richard P. Muller, 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., 2005, 122(1), 014105. DOI: 10.1063/1.1812257.

Weiqiao Deng, Xin Xu, William A. Goddard III*, ‘A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Wall Carbon Nanotubes’, Nano Lett., 2004, 4(12), 2331-2335. DOI: 10.1021/nl048663s.

Julius T. Su, Xin Xu, William A. Goddard III*, ‘Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional’, J. Phys. Chem. A, 2004, 108(47), 10518-10526. DOI: 10.1021/jp047502+.

Jian Wan*, Yanliang Ren, Jianming Wu, Xin Xu*, ‘Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene’, J. Phys. Chem. A, 2004, 108(43), 9453-9460. DOI: 10.1021/jp047219a.

Xin Xu*, William A. Goddard III*,‘Assessment of Handy-Cohen Optimized Exchange Density Functional (OPTX)’, J. Phys. Chem. A, 2004, 108(40), 8495-8504. DOI: 10.1021/jp047428v.

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., 2004, 121(9), 4068-4087. DOI: 10.1063/1.1771632.

Xin Xu*, Xin Lü, Nanqin Wang*, Qianer Zhang, ‘Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces’, Acta Phys. Chim. Sin., 2004, 20, 1045-1054. (invited review)

Xin Xu*, Gang Fu, William A. Goddard III*, Roy A. Periana, ‘Selective Oxidation of CH₄ to CH₃OH by the Catalytica (bpym)PtCl₂ Catalyst: Theoretical Study’, Stud. Surf. Sci. Catal., 2004, 147, 505-510. DOI: 10.1016/S0167-2991(04)80101-0.

Xin Xu, William A. Goddard III*, ‘Bonding Properties of Water Dimer: A Comparative Study of Density Functional Theories’, J. Phys. Chem., A, 2004, 108(12), 2305-2313. DOI: 10.1021/jp035869t.

Xin Xu, 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. U.S.A., 2004, 101(9), 2673-2677. DOI: 10.1073/pnas.0308730100.

Xin Xu*, Chaojie Wang, Zhaoxiong Xie, Xin Lu, Mingshu Chen, Kenichi Tanaka, ‘Adsorbate Lone-Pair-Electron Stimulated Charge Transfer between Surface Dangling Bonds: Methanol Chemisorption on Si(111)-7x7’, Chem. Phys. Lett., 2004, 388(1-3), 190-194. DOI: 10.1016/j.cplett.2004.02.081.

Haiming Zhang, Zhaoxiong Xie*, Bingwei Mao, Xin Xu*, ‘Self-Assembly of Normal Alkanes on the Au(111) Surfaces’, Chem. Eur. J., 2004, 10(6), 1415-1422. DOI: 10.1002/chem.200305334.

Weiqiao Deng, Xin Xu, William A. Goddard III*, ‘New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation’, Phys. Rev. Lett., 2004, 92 (16), 166103. DOI: 10.1103/PhysRevLett.92.166103. DOI: 10.1103/PhysRevLett.92.166103.

Shuhong Zhang, Zhaoxiong Xie*, Zhiyuan Jiang, Xin Xu, Suyuan Xie, Rongbin Huang, Lansun Zheng, ‘Synthesis of Silver Nanotubes by Electroless Deposition in Porous Anodic Alumina Templates’, Chem. Comm., 2004, 9, 1106-1107. DOI: 10.1039/B315931K.

Xin Xu, Jeremy Kua, Roy A. Periana, William A. Goddard III*, ‘Structure, Bonding, and Stability of Catalytica Pt(II) Catalyst: A Computational Study’, Organometallics, 2003, 22(10), 2057-2068. DOI: 10.1021/om0202165.

Chaojie Wang, Xin Xu*, Song Ye, Qianer Zhang, ‘Theoretical Study of the Insertion Reactions of Zr⁺ with HF, HCl, H₂O, H₂S, NH₃, PH₃, CH₄, and SiH₄’,J. Phys. Chem. A, 2003, 107(34), 6681-6687. DOI: 10.1021/jp034118o.

Deyin Wu*, Bin Ren, Xin Xu, Guokun Liu, Zhilin Yang, Zhongqun 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., 2003, 119(3) 1701-1709. DOI: 10.1063/1.1580102.

Adri C. T. van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, William A. Goddard III*, ‘ReaxFF_SiO Reactive Force Field for Silicon and Silicon Oxide Systems’, J. Phys. Chem. A, 2003, 107(19), 3803-3811. DOI: 10.1021/jp0276303.

Xin Lu*, Feng Tian, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Theoretical Exploration of the 1,3-dipolar Cycloadditions onto the Sidewalls of (n,n) Armchair Single-Wall Carbon Nanotubes’,J. Am. Chem. Soc., (2003), 125(34), 10459-10464. DOI: 10.1021/ja034662a.

Xin Lu*, Zeng Su, Xin Xu, Nanqin Wang, Qianer Zhang, ‘The Chemistry of HN₃ on Ge(100)-2x1: A Theoretical Study’, Chem. Phys. Lett., 203, 371(1-2), 172-177. DOI: 10.1016/S0009-2614(03)00236-7.

Zhiji Cao, Chaojie Wang, Deyin Wu, Xin Lu, Zhongqun Tian, Xin Xu*, Qianer Zhang, ‘Density Functional Studies of M-Py (M=Cu, Ag, Au, Ni, Pd, Pt) Molecular Clusters, Chem. J. Chin. Univ., 2002, 23, 90-93.

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., 2002, 2(11), 1325-1327. DOI: 10.1021/nl0257925.

Xin Xu, Richard P. Muller, William A. Goddard III*, ‘The gas phase reaction of singlet dioxygen with water, a Water Catalyzed Mechanism’, Proc. Natl. Acad. Sci. U.S.A., 2002, 99(6), 3376-3381. DOI: 10.1073/pnas.052710099.

Xin Xu, William A. Goddard III*, ‘Peroxone Chemistry: Formation of H₂O₃ and ring-(HO₂)(HO₃) from O₃/H₂O₂’, Proc. Natl. Acad. Sci. U.S.A., 2002, 99(24), 15308-15312. DOI: 10.1073/pnas.202596799.

Xin Xu, Francesco Faglioni, William A. Goddard III*, ‘Methane Activation by Transition Metal Oxides MO_x (M=Cr,Mo,W; x=1,2,3)’, J. Phys. Chem. A, 2002, 106(31), 7171-7176. DOI: 10.1021/jp014572x.

Xin Xu*, Songyun Kang, Tokio Yamabe, ‘Mechanisms for NH₃ Decomposition on Si(100)-(2x1) Surface: A Quantum Chemical Cluster Model Study’, Chem. European. J., 2002, 8(23), 5351-5362. DOI: 10.1002/1521-3765(20021202)8:23<5351::AID-CHEM5351>3.0.CO;2-K.

Xin Xu*, Songyun Kang, Tokio Yamabe, ‘Nitridation of Si(100)-(2x1) Surface by NH₃: A Quantum Chemical Cluster Model Study’, Phys. Rev. Lett., 2002, 88(7), 076106. DOI: 10.1103/PhysRevLett.88.076106.

Congjie Zhang, Xin Xu*, Haishun Wu, Qianer Zhang, ‘Geometry Optimizaion of C_n (n=2-30) with Genetic Algorithm’, Chem. Phys. Lett., 2002, 364(3-4), 213-219. DOI: 10.1016/S0009-2614(02)01338-6.

Deepshikha Datta, Nagarajan Vaidehi, Xin Xu, William A. Goddard III*, ‘Mechanism for Antibody Catalysis of the Oxidation of Water by Singlet Dioxygen’, Proc. Natl. Acad. Sci. U.S.A., 2002, 99(5), 2636-2641. DOI: 10.1073/pnas.052709399.

Jeremy Kua, Xin Xu, Roy A. Periana, William A. Goddard III*, ‘Stability and Thermodynamic of the PtCl₂ Type Catalyst for Activating Methane to Methanol: A Computational Study’, Organometallics, 2002, 21(3), 511-525. DOI: 10.1021/om0101691.

Deyin Wu*, Bin Ren, Yuxiong Jiang, Xin Xu, Zhongqun 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, 2002, 106(39), 9042-9052. DOI: 10.1021/jp025970i.

Xin Lu*, Xin Xu, Jianming Wu, Nanqin Wang, Qianer Zhang, ‘Chemisorption of Acetonitrile, Pyridine and Pyrazine on the Si(100)-2x1 Surface: Theoretical Predictions’ New J. Chem., 2002, 26(1), 160-164. DOI: 10.1039/B105774J.

Xin Lu*, Liling Zhang, Xin Xu, Nanqin Wang,Qianer Zhang, ‘Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized?’J. Phys. Chem. B, 2002, 106(9), 2136-2139. DOI: 10.1021/jp015537t.

Xin Lu*, Xin Xu, Nanqin Wang, Qianer Zhang, ‘A DFT Study of the 1,3-Dipolar Cycloadditions on the C (100)-2´1 Surface’, J. Org. Chem., 2002, 67(2), 515-520. DOI: 10.1021/jo016114q.

Xin Lu*, Xin Xu, Nanqin Wang, Qianer Zhang. Mingchang Lin, ‘High Charge Flexibility of the Surface Dangling Bonds on the Si(111)-7´7 Surface and NH₃ Chemisorption: A DFT Study’, Chem. Phys. Lett., 2002, 355(3-4), 365-370. DOI: 10.1016/S0009-2614(02)00280-4.  

Xin Lu*, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Functionalization of the C(100)-2x1 Surface by 1,3-Dipolar Cycloaddition: A Theoretical Prediction’, J. Phys. Chem. B, 2002, 106(23), 5972-5974. DOI: 10.1021/jp020179v.

Zhaoxiong Xie*, Zhifeng Huang, Xin Xu, ‘Influence of the Reconstruction on the Structure of Self-Assembled Normal-Alkane Monolayers on Au(111) Surfaces’, Phys. Chem. Chem. Phys., 2002, 4(8), 1486-1489. DOI: 10.1039/B109159J.

Zhaoxiong Xie*, Xin Xu, Bingwei Mao, K. Tanaka*,‘Self-Assembled Binary Monolayers of n-Alkanes on Reconstructed Au(111) and HOPG Surfaces’, Langmuir, 2002, 18(8), 3113-3116. DOI: 10.1021/la010869a.

Congjie Zhang, Zexing Cao*, Haishun Wu, Xin Xu, Qianer Zhang,‘Electronic Spectra of Polyynes HC_2nH’, Acta Phys.-Chim. Sin., 2002, 18(7), 585-589. DOI: 10.3866/PKU.WHXB20020703. (in Chinese)

Gang Fu, Xin Lü, Xin Xu, Huilin Wan*, ‘The UBI-QEP Study of CO₂ Activation on the Metal Surfaces’, Chem. J. Chin. Univ., 2002, 23(8), 1570-1573. (in Chinese)

Xin Xu, Songyun Kang, Tokio Yamabe*, ‘NH₃ Dissociative Adsorption on Si(100)-(2x1) Surface: A B3LYP Quantum Chemical Cluster Model Study’, Bull. Chem. Soc. Jpn., 2001, 74(5), 817-825. DOI: 10.1246/bcsj.74.817.

Xin Lü*, M. C. Lin, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Diels-Alder Addition of some 6- and 5-member Ring Aromatic Compounds on the Si(100)-2x1 Surface: Dependence of the Binding Energy on the Resonance Energy of the Aromatic Compounds’, Sci. China, Ser. B, 2001, 44(5), 473-476.

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, Richard A. Lerner, ‘Antibody Catalysis of the Oxidation of Water’, Science, 2001, 293(5536), 1806-1811. DOI: 10.1126/science.1062722.

Xin Lu*, Mingchang Lin*, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Theoretical Study of [4+2] Cycloadditions of some 6- and 5-member Ring Aromatic Compounds on the Si(100)-2x1 Surface: Correlation between Binding Energy and Resonance Energy’. PhysChemComm, 2001, 4(13), 60-62. DOI: 10.1039/B104187H.

Xin Lu*, Xin Xu, Nanqin Wang, Qianer Zhang, Mingchang Lin*, ‘Chemisorption and Decomposition of Thiophene and Furan on the Si(100)-2x1 Surface: A Quantum Chemical Study’. J. Phys. Chem. B,2001, 105(41), 10069-10075. DOI: 10.1021/jp012254s.

Takashi Kato*, Songyun Kang, Xin Xu, Tokio Yamabe, ‘Possible Dissociative Adsorptions of CH₃OH and CH₃NH₂ on Si(100)-2´1 Surface’, J. Phys. Chem. B, 2001, 105(42), 10340-10347. DOI: 10.1021/jp011844n.

Gang Fu, Xin Lu, Xin Xu, Huilin Wan*, ‘Energetics Study of CO₂ Activation on Metal Surface’, J. Mol. Catal. (China), 2001, 15(6), 484-486.

Haiqian Xian, Zexing Cao, Xin Xu*, Xin Lu, Qianer Zhang, ‘Theoretical Study of Low-lying Electronic States of CuO and CuO^-’, Chem. Phys. Lett., 2000, 326(5-6), 485-493. DOI: 10.1016/S0009-2614(00)00834-4.

Deyin Wu, Xin Xu *, Bin Ren, Zexing Cao, P Shi, Zhongqun Tian*, ‘A Quantum Chemical Study of Pi-Back-Donation Bond and Raman Intensity of ¹S⁺ Electronic State of Pt-CO Molecule’, Spectrosc. Spect. Anal., 2000, 20(6), 793-796. (in Chinese).

Zhaoxiong Xie*, Xin Xu, Jing Tang, Bingwei Mao, ‘Molecular Packing in Self-Assembled Monolayers of Normal Alkane on Au(111) Surfaces’, Chem. Phys. Lett., 2000, 323(3-4), 209-216. DOI: 10.1016/S0009-2614(00)00501-7.

Hong Chen, Rongbin Huang, Xin Lu, Zichao Tang, Xin Xu, Lansun 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., 2000, 112(21), 9310-9318. DOI: 10.1063/1.481552.

Xin Lu*, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Chemisorption of CO at Strongly Basic Sites of MgO Solid: A Theoretical Study’, J. Phys. Chem. B, 2000, 104(43), 10024-10031. DOI: 10.1021/jp0014622.

Zhaoxiong Xie*, Xin Xu, Jing Tang, Bingwei Mao, ‘Reconstruction-Dependant Self-Assembly of n-alkanes on Au(111)’, J. Phys. Chem., 2000, 104(49), 11719-11722. DOI: 10.1021/jp002510l.

Jianlin Yao, Xin Xu, Deyin Wu, Yong Xie, Bin Ren, Zhongqun Tian*, Guping Pan, Dong-Mei Sun, Kuanhong Xue*, ‘Electronic Properties of Metal Nanorods Probed by Surface-Enhanced Raman Spectroscopy’, Chem. Commun., 2000, 1627-1628. DOI: 10.1039/B002717K.

Jianlin Yao, Guping Pan, Kuanhong Xue*, Deyin Wu, Bin Ren, Dongmei Sun, Jing Tang, Xin Xu, Zhongqun Tian*, ‘Electronic Properties of Metal Nanorods Probed by Surface-Enhanced Raman Spectroscopy’, Pure Appl. Chem., 2000, 72(1), 221-228.DOI: 10.1039/b002717k