► Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, , J. Comput. Chem., 33(2012)2142 (Cover Paper) DOI: 10.1002/jcc.23051

► S. Duan*, X. Xu, Z. Q. Tian, Y. Luo, Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature, Physical Review B, 86(2012), 045450.

► Xian-Yong Yu ,  Ping-Gui Yi ,  Dan-Hong Ji ,  Bi-Rong Zeng ,  Xiao-Fang Li and Xin Xu*, Study of the coordination and solution structures for the interaction systems between diperoxidovanadate complexes and 4-(pyridin-2-yl)pyrimidine-like ligands, Dalton Trans., 41(2012), 3684-3694

► Zheng Chen; Zhe-ning Chen; An-an Wu*; Zhi-tao Xiong*; Ping Chen; Xin Xu，Theoretical Studies on Dehydrogenation Reactions in Mg2(BH4)2(NH2)2 Compounds, Chin. J. Chem. Phys. 25(2012), 676-680

► Igor Ying Zhang, and Xin Xu*,  A New Generation Density Functional XYG3，Progress in Chemistry, 24(06), 2012,  1023-1037  (Invited Contribution)

► Hongping Li., Gang Fu, and Xin Xu*, A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces. Phys. Chem. Chem. Phys., 2012, 14, 16686-16694. Themed collection: Computational Catalysis and Materials for Energy Production, Storage and Utilization.(Invited Contribution)

► Z.N. Chen, G. Fu, X. Xu*, ‘Theoretical studies on Grignard reagent formation: radical mechanism versus non-radical mechanism’, Organic & Bionolecular Chemistry, 10(2012),9491-9500 

► Igor Ying Zhang, and Xin Xu*, XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures, Phys. Chem. Chem. Phys., 14(2012), 12554-12570

► Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo*, and Xin Xu*, Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0, J. Chem. Phys. 136, 174103 (2012)

► Igor Ying Zhang, and Xin Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis, ChemPhysChem. 13 (2012), 1486-1494 (Very Important Paper)

► Anan Wu, Xin Xu*, DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules, J. Comput. Chem.,33(2012), 1421–1432

► Gang Fu, Xin Xu, and Philippe Sautet*，Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? Angew. Chem. Int. Ed. 2012, 51, 12854 –12858 (Cover Paper)

► Song-Yuan Ding ,  Bi-Ju Liu ,  Qing-Ning Jiang ,  De-Yin Wu ,  Bin Ren ,  Xin Xu and Zhong-Qun Tian*, Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems, Chem. Commun. 48, 4962-4964 (2012)

► Ru-Ming Yuan, Gang. Fu, Xin Xu*, Hui-Lin Wan*, Bronsted-NH4+ mechanism versus nitrite mechanism: new insight into the selective catalytic reduction of NO by NH3, Phys. Chem. Chem. Phys., 13(2011), 453-460

► Igor Ying Zhang, Xin Xu*, Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions, International Reviews in Physical Chemistry, 30(2011), 115-160 

► Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu*, Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional, J. Comput. Chem., 32 (2011), 1824–1838

► Zhenkun Chu, Gang Fu, Xin Xu*, ‘Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics’. Catal. Today, 165 (2011), 112-119.

► Chunlei Xiao, Xin Xu, Shu Liu, Tao Wang, Wenrui Dong, Tiangang Yang, Zhigang Sun, Dongxu Dai, Xin Xu, Dong H. Zhang*, Xueming Yang*, Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH -> H(2)O+D, Science, 333(2011), 440-442.

► Zhen-Kun Chu, Gang Fu, Wenping Guo and Xin Xu*, Exploring the Sodium Cation Location and Aluminum Distribution in ZSM-5: A Systematic Study by the Extended ONIOM (XO) Method, J. Phys. Chem. C, 115, (2011), 14754-14761.

► Ru-Ming Yuan, Gang Fu, Xin Xu,* and Hui-Lin Wan*, Mechanisms for Selective Catalytic Oxidation of Ammonia over Vanadium Oxides, J. Phys. Chem. C, 115, (2011), 21218–21229

► Sai Duan, Xin Xu,* Yi Luo* and Zhong-Qun Tian, Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering, Chem. Commun. 47(2011), 11438-11440 (Hot Article)

► Sai Duan, Ping-Ping Fang, Feng-Ru Fan, Ian Broadwell, Fang-Zu Yang, De-Yin Wu, Bin Ren, Christian Amatore, Yi Luo, Xin Xu，and Zhong-Qun Tian*, A density functional theory approach to mushroom-like platinum clusters on palladium-shell over Au core nanoparticles for high electrocatalytic activity, Phys. Chem. Chem. Phys., 13(2011), 5441-5449

► Igor Ying Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz, Proc. Natl. Acad. Sci. USA, 108(2011), 19896–19900

► Gang Liu, Jianming Wu, Igor Ying Zhang, Zhe-Ning Chen, Yong-Wang Li*, and Xin Xu*, Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals, J. Phys. Chem. A, 115 (46) (2011), 13628–13641

► Neil Qiang SU, Igor Ying ZHANG, Jianming WU* and Xin XU, Calculations of Ionization Energies and Electron Affinities for Atoms and Molecules: A Comparative Study with Different Methods, Front. Chem. China, 6(4) (2011), 269-279, DOI 10.1007/s11458-011-0256-3

► Yu-wei Zhou, Igor Ying Zhang, Jian-ming Wu, An-an Wu* and Xin Xu*, Assessment of some density functional theory methods and force field models in describing various interaction modes of benzene dimer, Chin. J. Chem. Phys. 24,(2011) 635

► Zheng Liu, Song-Yuan Ding, Zhao-Bin Chen, Xiang Wang, Jing-Hua Tian, Jason R. Anema, Xiao-Shun Zhou, De-Yin Wu, Bing-Wei Mao, Xin Xu, Bin Ren & Zhong-Qun Tian, Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy, Nat. Commun. 2, (2011), 305

► Igor Ying Zhang, Jianming Wu, Yi Luo and Xin Xu* Trends in R-X Bond Dissociation Energies (R• ) Me, Et, i-Pr, t-Bu, X• ) H, Me, Cl, OH), J. Chem. Theory Comput., 6(5) (2010), 1447-1454.

► Igor Ying Zhang, Jianming Wu and Xin Xu* Extending the reliability and applicability of B3LYP, Chem. Commun., 46(2010), 3057. (Feature Article) 

► Jianming Wu, Igor Ying Zhang and Xin Xu* The X1s Method for Accurate Bond Dissociation Energies, ChemPhysChem, 11(2010), 2561-2567

► Guo, Wenping, Wu, Anan, Xu, Xin*, XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules, Chem. Phys. Letters, 498(1-3), 203-208

► Igor Ying Zhang, Yi Luo* and Xin Xu*, XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method, J. Chem. Phys., 132(2010), 194105

► Zhang, Igor Ying, Luo, Yi*, Xu, Xin*, Basis set dependence of the doubly hybrid XYG3 functional, J. Chem. Phys., 133(10)(2010), 104105

► Li Rao, Qiang Cui*, and Xin Xu*, Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator, J. Am. Chem. Soc., 132(2010), 18092–18102