Gang Fu, Xin Xu*, Huilin Wan* ‘Mechanism of methane oxidation by transition metal oxides: A cluster model study’, Catalysis Today, 117 (2006) 133-137.

Yanliang Ren, Jian Wan*, Xin Xu*, Guangfu Yang, Lihua Zhang, Lin Chen, Qingye Zhang, ‘A Time-Dependent Density Functional Theory Investigation of the Spectroscopic Properties of the β-subunit in C-Phy

Chen Li, Zengtao Liu, Chi Gu, Xin Xu, and Yong Yang* ‘Controllable Synthesis and Growth Model of Amorphous Silicon Nanotubes with Periodically Dome-Shaped Interiors’, Adv. Mater. 18 (2006) 228–234.

Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan OPBE: A promising density functional for the calculation of nuclear shielding constants Chem. Phys. Letters, 421(2006)383-388.

Yu Wang, Xin Xu*, Zhongqun Tian, Ye Zong, Huiming Cheng, and Changjian Lin* Selective Heterogeneous Nucleation and Growth of Size-Controlled Metal Nanoparticles on Carbon Nanotubes in Solution Chem. E

Chao-Jie Wang, and Xin Xu*, Density Functional Theory Study of the Interactions between an Iron Atom and a Dinitrogen Molecule: I. The End-on Linear and Bent Structures, J. Theor. Comput. Chem . 5 (20

Hai-Ming Zhang, Jia-Wei Yan, Zhao-Xiong Xie*, Bing-Wei Mao, Xin Xu* Self-Assembly of Alkanols on the Au(111) Surfaces Chem. Eur. J. 12(15) (2006)4006-4013.

Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan, ‘Geometric dependence of the B3LYP predicted magnetic shieldings and chemical shifts’, J. Phys. Chem. A, 111(38)(2007)9431-9437 (invited contribution).

Hai-Ming Zhang, Wei Zhao, Zhao-Xiong Xie*,La-Sheng Long, Bing-Wei Mao, Xin Xu*, Lan-Sun Zheng, ‘One-step synthesis of metal-organic coordination polymer monolayers on Au (111) surfaces’ , J. Phys. Ch

Xi-Yun Hao, Xin Xu* ‘Asymmetrically Solvated Anion with both Kinetic and Thermodynamic Stability: Theoretical Studies on the Cluster Anions (HF)n¯ (n = 3 – 6)’, J. Chem. Phys. 126(15)(2007)154308.

Gang Fu, Xiaodong Yi, Chuanjing Huang, Xin Xu*, Weizheng Weng, Wensheng Xia, Hui-Lin Wan*, ‘Developing Selective Oxidation Catalysts of Light Alkanes: From Fundamental Understanding to Rational Design

Anan Wu, Ying Zhang, Xin Xu*, Yijing Yan, ‘Systematic Studies on the Computation of Nuclear Magnetic Resonance Shielding Constants and Chemical Shifts: The Density Functional Models’, J. Comput. Chem.

Qing Y. Zhang, Jian Wan*, Xin Xu*, Jun J. Liu, Guang F. Yang, ‘Structure-based Rational Quest for Potential Novel Inhibitors of Human HMG-CoA Reductase by Combining CoMFA 3D QSAR Modeling and Virtual

Yongjian Li, Jian Wan*, Xin Xu*, ‘Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - configuration interaction method’, J. Comput.

Xinlan Wang, Xin Xu*, ‘The Mechanisms for NH3 Decomposition on Si(111)-7×7 Surface : A DFT Cluster Model Study’ J. Phys. Chem. C, 111(45)(2007)16974-16981.

Lihua Wang, Xiaodong Yi, Weizheng Weng, Chunxi Zhang*, Xin Xu*, Huilin Wan*, ‘Isotopic Oxygen Exchange and EPR Studies of Superoxide Species on the SrF2/La2O3 Catalyst’ Catal. Letters, 118(3-4)(2007)2

Jianming Wu, Xin Xu*, ‘The X1 Method for Accurate and Efficient Prediction of Heats of Formation’, J. Chem. Phys., 127(2007)214105-214113.

Ying Zhang, Xin Xu*, Yijing Yan, ‘Systematic Investigation on the Geometric Dependence of the Calculated Nuclear Magnetic Shielding Constants’ J. Comput. Chem. 29(11)(2008) 1798-1807.

Hai-Ming Zhang, Zhao-Xiong Xie*, La-Sheng Long, Hui-Ping Zhong, Wei Zhao, Bing-Wei Mao, Xin Xu*, Lan-Sun Zheng ‘One step preparation of large-scale self-assembled monolayers of cyanuric acid and melam

Nai-Xia Lu, Gang Fu, Xin Xu*, Huilin Wan*, ‘Mechanisms for O2 Dissociation over the BaO (100) Surface’, J. Chem. Phys., 128(2008)034702.