(1) Wei Wu, Peifeng Su, Sason Shaik, Philippe C. Hiberty. Classical Valence Bond Approach by Modern Methods.Chemical Reviews, 2011, 11, 7557-7593.

(2) Peifeng Su, Jifang Wu, Junjing Gu, Wei Wu, Sason Shaik, Philippe C. Hiberty. Bonding Conundrums in the C(2) Molecule: A Valence Bond Study.Journal of Chemical Theory and Computation, 2011, 7, 121-130.

(3) Qunhong Weng, Qiao He, Di Sun, HuiYing Huang, SuYuan Xie, Xin Lu, Rong-Bin Huang, Lan-Sun Zheng. Separation and Characterization of C(70)(C(14)H(10)) and C(70)(C(5)H(6)) from an Acetylene-Benzene-Oxygen Flame.Journal of Physical Chemistry C, 2011, 115, 11016-11022.

(4) Xia Wu, Hua Xie, Zhengbo Qin, Kai Tan, Zichao Tang, Xin Lu. Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX(-) (X = Cl, Br, I) and AuCl(-).Journal of Physical Chemistry A, 2011, 115, 6321-6326.

(5) YuanZhi Tan, RuiTing Chen, ZhaoJiang Liao, Jia Li, Feng Zhu, Xin Lu, SuYuan Xie, Jun Li, RongBin Huang, LanSun Zheng. Carbon arc production of heptagon-containing fullerene.Nature Communications, 2011, 2, 1-6.

(6) XingHua Liang, Xia Wu. Ting Dong, Zhengbo Qin, Kai Tan, Xin Lu, Zichao Tang. The Dinitrogen-Ligated Triaurum Cation, Aurodiazenylium, Auronitrenium, Auroammonia, and Auroammonium. Communications.Angewandte Chemie-International Edition, 2011, 50, 2166-2170.

(7) Peng Ye, Q. Ye, Ganbing Zhang, Zexing Cao. Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt(+): A density functional study.Chemical Physics Letters, 2011, 501, 554-561.

(8) Jinxia Liang, Shaobin Tang, Zexing Cao. Electronic and Optical Properties of Low-Dimensional B(2)CN Nanomaterials from First Principles.Journal of Physical Chemistry C, 2011,115, 18802-18809.

(9) Haimei Qin, Xinxin Zhong, Yubing Si, Weiwei Zhang, Yi Zhao. Effect of Group Electronegativity on Electron Transfer in Bis(hydrazine) Radical Cations.Journal of Physical Chemistry A, 2011, 115, 3116-3121.

(10) Weiwei Zhang, Yi Zhao, Wanzhen Liang. Theoretical investigation of the non-Condon effect on electron transfer: Application to organic semiconductor.Science China-Chemistry, 2011, 54, 707-714.

(11) Yi Zhao, WanZhen Liang. Theoretical investigation of resonance Raman scattering of dye molecules absorbed on semiconductor surfaces.Journal of Chemical Physics, 2011, 135, 044108.

(12) XinXin Zhong, Yi Zhao. Charge carrier dynamics in phonon-induced fluctuation systems from time-dependent wavepacket diffusion approach.Journal of Chemical Physics, 2011, 135, 134110.

(13) Xiang Gao, Xiaomei Hu, Jun Zhu, Zhiping Zeng, Daxiong Han, Guo Tang, Xiantong Huang, Pengxiang Xu, Yufen Zhao. An Isotope (18O, 15N, and 2H) Technique to Investigate the Metal Ion Interactions Between the Phosphoryl Group and Amino Acid Side Chains by Electrospray Ionization Mass Spectrometry.Journal of the American Society for Mass Spectrometry, 2011, 22, 689-702.

(14) Jun Zhu, Sumanta Bhandary, Biplab Sanyal, Henrik Ottosson. Interpolation of Atomically Thin Hexagonal Boron Nitride and Graphene: Electronic Structure and Thermodynamic Stability in Terms of All-Carbon Conjugated Paths and Aromatic Hexagons.Journal of Physical Chemistry C, 2011, 115, 10264-10271.

(15) Xinghua Zhang, Huizhi Liu, Xiaomei Hu, Guo Tang, Jun Zhu, Yufen Zhao. Ni(II)/Zn Catalyzed Reductive Coupling of Aryl Halides with Diphenylphosphine Oxide in Water.Organic Letters, 2011, 13, 3478-3481.

(16) Xiaomei Hu, Xiang Gao, Jun Zhu, Zhiping Zeng, Xinghua Zhang, Zhiwei Lin, Pengxiang Xu, Yan Liu, Yufen Zhao. Fragmentation of pentacoordinate spirobicyclic aminoacylphosphoranes (P-AAs) by electrospray ionization tandem mass spectrometry concerning P-O and P-N bond cleavage.Rapid Communications in Mass Spectrometry, 2011, 25, 3151-3160.

(17) WenSheng Xia, Gang Chang, YuHui Hou, WeiZhang Weng, HuiLin Wan. Influence of Ni Chemical States on the Partial Oxidation Mechanism of Methane: An Energetics Analysis.Acta Physico-Chimica Sinica, 2011, 27(7), 1567-1573.

(18) J. Zhou, Z. M. Sun*，Y. C. Pan，Z. T. Song, R. Ahuja. Vacancy or not: An insight on the intrisnsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations.Europhysics Letters, 2011, 95, 27002.

(19) Sun, ZM;Zhou, J;Pan, YC;Song, ZT;Mao, HK;Ahuja, R. Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge2Sb2Te5 phase-change material.Proceedings of the National Academy of Sciences of the United States of America, 2011,108, 10410-10414.

(20) Zhimei Sun, Yuanchun Pan, Jian Zhou, Baisheng Sa, Rajeev Ahuja. Origin of p-type conductivity in layered nGeTe.mSb2Te3 chalcogenide semiconductors.Physical Review B, 2011, 83, 113201.

(21) Baisheng Sa,Jian Zhou, Zhitang Song, Zhimei Sun, Rajeev Ahuja. Pressure-induced topological insulating behavior in the ternary chalcogenide Ge(2)Sb(2)Te(5).Physical Review B, 2011, 84, 085130.

(22) J. Q. He, J. R. Sootsman, L. Q. Xu, S. N. Girard, J. C. Zheng, M. G. Kanatzidis, V. P. Dravid. Anomalous Electronic Transport in Dual-Nanostructured Lead Telluride.Journal of the American Chemical Society, 2011, 133, 8786-8789.

(23) Hua Jin, Jia Zhu, Jianming Hu, Yi Li, Yongfan Zhang, Xin Huang, Kaining Ding, Wenkai Che. Structural and electronic properties of tungsten trioxides: from cluster to solid surface.Theoretical Chemistry Accounts, 2011, 130, 103-114.

(24) AiYu Li, Yin Zheng, ShunQing Wu, YuHua Wen, ZiZhong Zhu. Magnetism of Mg atomic chains on the NaCl(100) surface.Solid State Communications, 2011, 151, 1912–1915.

(25) 高潭华, 吴顺情, 胡春华, 朱梓忠.二维BC2N薄片的结构稳定性和电子性质.物理学报, 2011, 60(12),127305.