2006-2009

► Ying Zhang, Xin Xu*, and William A. Goddard III* ‘Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics’, Proc. Natl. Acad. Sci. USA, 106(2009) 4963-4968. 

► Jianming Wu and Xin Xu*, Accurate Prediction of Heats of Formation by a Combined Method of B3LYP and Neural-Network Correction, J. Comput. Chem., 30(9)(2009)1424-1444.

► Wang XL, Xu X*, Dissociative Adsorption of PH3 on the Si(111)-7 x 7 Surface: A Theoretical Investigation, J. Phys. Chem. C 113(18)(2009):7843-7850.

► Li Rao, Hongwei Ke, Gang Fu, Xin Xu*, and Yijing Yan, Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions, J. Chem. Theory Comput., 5(1)(2009)86-96.

► Wang, Y; Fu, G; Zhang, Y; Xu, X*; Wan, HL, O-atom transfer reaction from N2O to CO: A theoretical investigation, Chem. Phys. Lett.,   475(4-6):202-207; JUN 25 2009.

► Hai-Ming Zhang, Zu-Kui Pei, Zhao-Xiong Xie,* La-Sheng Long, Bing-Wei Mao, Xin Xu,* and Lan-Sun Zheng, Preparing Self-Assembled Monolayers of Cyanuric Acid and Melamine Complex on HOPG Surfaces, J. Phys. Chem. C. 113(31), 13940-13946; AUG 6 2009

► Yanliang Ren, Wei Ke, Yongjian Li, Lingling Feng, Jian Wan,* and Xin Xu*, Understanding the Spectroscopic Properties of the Photosynthetic Reaction Center of Rhodobacter sphaeroides by a Combined Theoretical Study of Absorption and Circular Dichroism Spectra, J. Phys. Chem. B. 113(30), 10055-10058; JUL 30 2009;DOI: 10.1021/jp903386z

► Lei Gong, Zhening Chen, Yumei Lin, Xumin He,* Ting Bin Wen, Xin Xu, and Haiping Xia*, Osmabenzenes from Osmacycles Containing an h2-Coordinated Olefin, Chem. Eur. J. 15(25), 6258-6266, 2009, DOI: 10.1002/chem.200900214

 

► Zefeng Ren, Li Che, Minghui Qiu,  Xingan Wang, Wenrui Dong, Dongxu Dai, Xiuyan Wang and Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu and Dong H. Zhang*, ‘Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy’, Proc. Nat. Acad. Sci, USA, 105(35)(2008) 12662-12666.

► Jianming Wu and Xin Xu* Improving the B3LYP bond energies by using the X1 method, J. Chem. Phys., 129(2008), 164103.

► Xingan Wang, Wenrui Dong, Minghui Qiu, Zefeng Ren, Li Che, Dongxu Dai, Xiuyan Wang and Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu and Dong H. Zhang*, ‘HF(v’=3) forward scattering in the F + H2 reaction: Shape resonance and slow-down mechanism’, Proc. Nat. Acad. Sci, USA, 105(17)(2008) 6227-6231.

► 丁秀丽,吴剑鸣*,徐昕, ‘电子亲合势的密度泛函理论研究’, 高等学校化学学报,Ding Xiu-Li, Wu Jian-Ming*, Xu Xin, ‘Theoretical Studies of Electron Affinities with Density Functional Methods’, Chem. J Chin. Univ., 2008,29(2):396-398.

► Xian-Yong Yu, Xin Xu*, Zhong Chen*, ‘ESI-MS and theoretical study on the interaction systems between diperoxovanadate complex and histidine-like ligands’, Int. J. Mass Spectr., 269(2008)138-144.

► De-Yin Wu*, Xiu-Min Liu, Duan Sai, Xin Xu, Bin Ren, Sheng-Hisen Lin, Zhong-Qun Tian, ‘Chemical Enhancement Effects in SERS Spectra: A Quantum Chemical Study of Pyridine Interacting with Coinage and Transition Metals’ J. Phys. Chem. C, 112(11)(2008)4195-4204.

► Gang Fu, Xin Xu*, Hui-Lin Wan*, ‘Relationship between physicochemical properties of metal oxides and their reactivity in selective oxidation of lower alkanes: cluster model studies’, J. Phys. Chem. A. 112 (2008) 717-721.

► De-Yin Wu*, Sai Duan, Xiu-Min Liu, Yong-Chun Xu, Yu-Xiong Jiang, Bin Ren, Xin Xu, S. H. Lin, Zhong-Qun Tian ‘A Theoretical Study of Binding Interaction and Vibrational Raman Spectra of Water in Hydrogen-Bonded Anionic Complexes: (H2O)n- (n=2,3), H2O…X-(X=F, Cl, Br, I), and H2O…M- (M= Cu, Ag, Au)’, J. Phys. Chem. A, 112(6)(2008)1313-1321.

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

► 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 melamine supramolecular species on Au (111) surfaces’ J. Phys. Chem. C. 112(11)(2008)4209-4218.

► 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.

 

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

► 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)238-243.

► 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.

► 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. Chem., 28(10)(2007)1658-1667.

► 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 Screening’, J. Comb. Chem. 9(1)(2007)131-138.

► 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. 28(2007)2431-2442.

► 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’, Surf. Rev. Letters, 14(4)(2007)645-656 (invited contribution).

► 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.

► 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. Chem. C, (Letter) 111(2007) 7570-7573.

► 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, 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.

► 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 (2006) 489-500 (Invited contribution).

► 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. Eur. J. 12(2006) 2542-2549.

► 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.

► 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.

► 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-Phycocyanin’, J. Phys. Chem. B, 110 (2006) 18665-18669.

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