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

Haiming Zhang, Zukui Pei, Zhaoxiong Xie*, La-Sheng Long, Bingwei Mao, Xin Xu*, Lansun Zheng, ‘Preparing Self-Assembled Monolayers of Cyanuric Acid and Melamine Complex on HOPG Surfaces’,J. Phys. Chem. C, 2009, 113(31), 13940-13946. DOI: 10.1021/jp903406q.

Deyin Wu*, Xiumin Liu, Yifan Huang, Bin Ren, Xin Xu, Zhongqun Tian, ‘Surface Catalytic Coupling Reaction of p-Mercaptoaniline Linking to Silver Nanostructures Responsible for Abnormal SERS Enhancement: A DFT Study’, J. Phys. Chem. C, 2009, 113(42), 18212-18222. DOI: 10.1021/jp9050929.

Yao Wang, Gang Fu, Ying Zhang, Xin Xu*, Huilin Wan*, ‘O-atom Transfer Reaction from N₂O to CO: A Theoretical Investigation’, Chem. Phys. Lett., 2009, 475(4-6), 202-207.

Lei Gong, Zhening Chen, Yumei Lin, Xumin He*, Ting Bin Wen, Xin Xu, Haiping Xia* ‘Osmabenzenes from Osmacycles Containing an η²-Coordinated Olefin’, Chem. Eur. J., 2009, 15(25), 6258-6266. DOI: 10.1002/chem.200900214.

Jianming Wu, Xin Xu*, ‘Accurate Prediction of Heats of Formation by a Combined Method of B3LYP and Neural Network Correction’, J. Comput. Chem., 2009, 30(9), 1424–1444. DOI: 10.1002/jcc.21164.

Li Rao, Hongwei Ke, Gang Fu, Xin Xu*, Yijing Yan, ‘Performance of Several Density Functional Theory Methods on Describing Hydrogen-bond Interactions’, J. Chem. Theory Comput., 2009, 5(1) 86-96. DOI: 10.1021/ct800237n.

Ying Zhang, Xin Xu*, William A. Goddard III*, ‘Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics’, Proc. Nat. Acad. Sci. U.S.A., 2009, 106(13), 4963-4968. DOI: 10.1073/pnas.0901093106.

Xinlan Wang, Xin Xu*, ‘The Dissociative Adsorption of PH₃ on the Si(111)-7 7 Surface: A Theoretical Investigation’, J. Phys. Chem. C, 2009, 113, 7843-7850. DOI: 10.1021/jp9009367.

Qingye Zhang, Jiaoyan Yang, Kun Liang, Lingling Feng, Sanpin Li, Jian Wan*, Xin Xu*, Guangfu Yang, Deli Liu, Shao Yang, ‘Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling’, J. Chem. Inf. Model, 2008, 48(9), 1802-1812. DOI: 10.1021/ci800041k.

Songyuan Ding, Deyin Wu*, Zhilin Yang, Bin Ren, Xin Xu, Zhongqun Tian, ‘Some Progresses in Mechanistic Studies on Surface-Enhanced Raman Scattering’, Chem J. Chin. Univ., 2008, 29(12) 2569-2581.

Jianming Wu, Xin Xu*, ‘Improving the B3LYP Bond Energies by Using the X1 Method’, J. Chem. Phys., 2008, 129(16), 164103. DOI: 10.1063/1.2998231.

Xuming He*, Peixie Yang, Zening Chen, Gang Fu, Xin Xu*, ‘Structural and Electronic Properties of R-ReO₃: A Density Functional Study’, Chem. J Chin. Univ., 11 (2008) 2267-2272 (in Chinese).

Zefeng Ren, Li Che, Minghui Qiu, Xingan Wang, Wenrui Dong, Dongxu Dai, Xiuyan Wang, Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu, Donghui Zhang*, ‘Probing the Resonance Potential in the F Atom Reaction with Hydrogen Deuteride with Spectroscopic Accuracy’, Proc. Nat. Acad. Sci. U.S.A., 2008, 105(35), 12662-12666. DOI: 10.1073/pnas.0709974105.

Hongwei Ke, Li Rao , Xin Xu*, Yijing Yan*, ‘Theoretical Study of Glycine Conformers’, J. Theor. Chem. Comput. 2008, 7(4), 889-909. DOI: 10.1142/S0219633608004192.

Bina Fu, Xin Xu, Donghui Zhang*, A Hierarchical Construction Scheme for Accurate Potential Energy Surface Generation: An Application to the F + H₂ Reaction, J. Chem. Phys., 2008, 129(1), 011103. DOI: 10.1063/1.2955729.

Xingan Wang, Wenrui Dong, Minghui Qiu, Zefeng Ren, Li Che, Dongxu Dai, Xiuyan Wang, Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu, Dong H. Zhang*, ‘HF(v’=3) forward Scattering in the F + H₂ Reaction: Shape Resonance and Slow-Down Mechanism’, Proc. Nat. Acad. Sci. U.S.A., 2008, 105(17), 6227-6231. DOI: 10.1073/pnas.0710840105.

Xiuli Ding, Jianming Wu*, Xin Xu, ‘Theoretical Studies of Electron Affinities with Density Functional Methods’, Chem. J Chin. Univ., 2008, 29(2), 396-398. (in Chinese)

Xianyong 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. DOI: 10.1016/j.ijms.2007.09.022.

Deyin Wu*, Xiumin Liu, Duan Sai, Xin Xu, Bin Ren, Sheng-Hisen Lin, Zhongqun Tian, ‘Chemical Enhancement Effects in SERS Spectra: A Quantum Chemical Study of Pyridine Interacting with Copper, Silver, Gold and Platinum Metals’, J. Phys. Chem. C, 2008, 112(11), 4195-4204. DOI: 10.1021/jp0760962.

Gang Fu, Zhening Chen, Xin Xu*, Huilin Wan*, ‘Understanding the Reactivity of the Tetrahedrally Coordinated High-Valence d⁰ Transition Metal Oxides toward the C-H Bond Activation of Alkanes:  A Cluster Model Study’, J. Phys. Chem. A, 2008, 112(4), 717-721. DOI: 10.1021/jp709651n.

Deyin Wu*, Sai Duan, Xiumin Liu, Yongchun Xu, Yuxiong Jiang, Bin Ren, Xin Xu, Sheng-Hisen Lin, Zhongqun Tian ‘Theoretical Study of Binding Interactions and Vibrational Raman Spectra of Water in Hydrogen-Bonded Anionic Complexes: (H₂O)_n^- (n=2 and 3), H₂O…X^-(X=F, Cl, Br and I), and H₂O…M^- (M= Cu, Ag and Au)’, J. Phys. Chem. A, 2008, 112(6), 1313-1321. DOI: 10.1021/jp0722105.

Naixia Lu, Gang Fu, Xin Xu*, Huilin Wan*, ‘Mechanisms for O₂ Dissociation over the BaO (100) Surface’, J. Chem. Phys., 2008, 128(3), 034702. DOI: 10.1063/1.2822178.

Haiming Zhang, Zhaoxiong Xie*, La-Sheng Long, Huiping Zhong, Wei Zhao, Bingwei Mao, Xin Xu*, Lansun 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, 2008, 112(11), 4209-4218. DOI: 10.1021/jp076916a.

Ying Zhang, Xin Xu*, Yijing Yan, ‘Systematic Investigation on the Geometric Dependence of the Calculated Nuclear Magnetic Shielding Constants’, J. Comput. Chem., 2008, 29(11), 1798-1807. DOI: 10.1002/jcc.20941.

Jianming Wu, Xin Xu*, ‘The X1 Method for Accurate and Efficient Prediction of Heats of Formation’, J. Chem. Phys., 2007, 127(21), 214105. DOI: 10.1063/1.2800018.

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. Lett., 2007, 118, 238-243. DOI: 10.1007/s10562-007-9176-8.

Xinlan Wang, Xin Xu*, ‘Mechanisms for NH₃ Decomposition on Si(111)-7×7 Surface : A DFT Cluster Model Study’ J. Phys. Chem. C, 2007, 111(45), 16974-16981. DOI: 10.1021/jp075193s.

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., 2007, 28(10), 1658-1667. DOI: 10.1002/jcc.20555.

Qingye Zhang, Jian Wan*, Xin Xu*, Guangfu Yang, Yanliang Ren, Junjun Liu, Hui Wang, Yu Guo, ‘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., 2007, 9(1), 131-138. DOI: 10.1021/cc060101e.

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., 2007, 28(15), 2431-2442. DOI: 10.1002/jcc.20641.

Gang Fu, Xiaodong Yi, Chuanjing Huang, Xin Xu*, Weizheng Weng, Wensheng Xia, Huilin Wan*, ‘Developing Selective Oxidation Catalysts of Light Alkanes: From Fundamental Understanding to Rational Design’, Surf. Rev. Lett., 2007, 14(4), 645-656. DOI: 10.1142/S0218625X0700992X. (invited contribution)

Xiyun 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., 2007, 126(15), 154308. DOI: 10.1063/1.2718953.

Haiming Zhang, Wei Zhao, Zhaoxiong Xie*, La-Sheng Long, Bingwei Mao,Xin Xu*, Lansun Zheng, ‘One-Step Fabrication of Metal-Organic Coordination Monolayers on Au (111) Surfaces’ , J. Phys. Chem. C, 2007, 111(21), 7570-7573. DOI: 10.1021/jp072471e.

Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan, ‘Geometric Dependence of the B3LYP Predicted Magnetic Shieldings and Chemical Shifts’, J. Phys. Chem. A, 2007, 111(38), 9431-9437. DOI: 10.1021/jp0740503. (invited contribution)

Haiming Zhang, Jiawei Yan, Zhaoxiong Xie*, Bingwei Mao, Xin Xu* ‘Self-Assembly of Alkanols on the Au(111) Surfaces’, Chem. Eur. J., 2006, 12(15), 4006-4013. DOI: 10.1002/chem.200500962.

Chaojie Wang, 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., 2006, 5(S1), 489-500. DOI: 10.1142/S0219633606002416. (invited contribution).

Gang Fu, Xin Xu*, Huilin Wan*, ‘Mechanism of Methane Oxidation by Transition Metal Oxides: A Cluster Model Study’, Catal. Today, 2006, 117(1-3), 133-137. DOI: 10.1016/j.cattod.2006.05.048.

Yu Wang, Xin Xu*, Zhongqun Tian, Ye Zong, Huiming Cheng, Changjian Lin*, ‘Selective Heterogeneous Nucleation and Growth of Size-Controlled Metal Nanoparticles on Carbon Nanotubes in Solution’, Chem. Eur. J., 2006, 12(9), 2542-2549. DOI: 10.1002/chem.200501010.

Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan, ‘OPBE: A Promising Density Functional for the Calculation of Nuclear Shielding Constants’, Chem. Phys. Lett., 2006, 421(4-6), 383-388. DOI: 10.1016/j.cplett.2006.01.095.

Chen Li, Zengtao Liu, Chi Gu, Xin Xu, Yong Yang*. ‘Controllable Synthesis and Growth Model of Amorphous Silicon Nanotubes with Periodically Dome-Shaped Interiors’, Adv. Mater. 2006, 18(2), 228-234. DOI: 10.1002/adma.200500202.

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, 2006， 110 ，18665-18669.DOI: 10.1021/jp064734v.