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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
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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
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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.
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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.
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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.
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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+, A
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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’, Organometallic
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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)2636-26
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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
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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.
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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
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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.
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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.
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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
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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 Pre
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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(Sup
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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.
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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) 1
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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
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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