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) Web of Science

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 Regul

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

Igor Ying Zhang, Xin Xu*, Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions, International Reviews in Physical Chemistry,

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

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, (2

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 pla

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. Sc

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. Che

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. C

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,