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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.
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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.
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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. C
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W.Q. Deng, X. Xu, W.A. Goddard III* New strategies for Reversible Hydrogen Storage for Transportation Applications, Phys. Rev. Letters, 92 (2004) 166103.
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Hai-Ming Zhang, Zhao-Xiong Xie*, Bing-Wei Mao, Xin Xu*, Self-assembly of normal alkanes on the Au(111) surfaces, Chemistry -A European Journal
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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(11
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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 Th
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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.
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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, 1
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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)
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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) 40
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Xin Xu* and William A. Goddard III,* ‘Assessment of Handy-Cohen optimized exchange density functional (OPTX)’, J. Phys. Chem. A 108, (2004) 8495-8504.
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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(2
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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.
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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.
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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 o
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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 v
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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.
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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.
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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