62. Dewei Rao, *Ruifeng Lu, Zhaoshun Meng,Yunhui Wang, Zelin Lu, Yuzhen Liu, Xuan Chen, Erjun Kan, Chuanyun Xiao, Kaiming Deng, and *Haiping Wu, “Electronic Properties and Hydrogen Storage Application of Designed Porous Nanotubes from a Polyphenylene Network”, International Journal of Hydrogen Energy 39, 18966 (2014).
60. *Ruifeng Lu, *Chao Yu, Yunhui Wang, Qi Shi, and Yadong Zhang, “Control of electron localization to isolate and enhance molecular harmonic plateau in asymmetric HeH2+ system”, Physics Letters A 378, 90 (2014).
59. *Ruifeng Lu, Zhenyu Xu, and *Yunhui Wang, “Reagent vibrational, rotational, and isotopic effects on stereodynamics of the H + OCl → OH + Cl reaction”, Journal of Theoretical and Computational Chemistry 13, 1450002 (2014).
58. Xuan Chen, *Ruifeng Lu, Erjun Kan, Yuzhen Liu, *Chuanyun Xiao, and *Kaiming Deng, “Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag)”, Journal of Molecular Modeling 20, 2313 (2014)
57. Ruifeng Lu, *Haiping Wu, Yan Qian, Erjun Kan, Yuzhen Liu, Weishi Tan, Chuanyun Xiao, and Kaiming Deng, “The effect of biaxial mechanical strain on the physical properties of double perovskite Sr2FeMoO6: A theoretical study”, Solid State Communications 191, 70 (2014).
56. Yunhui Wang, Chuanyun Xiao, Kaiming Deng, and *Ruifeng Lu, “QCT Study of the Isotope Effects on the Stereodynamics in the Reaction H(2S) + CH(X2Π; v = 0, j = 1) → C(1D) + H2(X )”, Chinese Physics B 23, 043401 (2014).
55. Na Guo, Ruifeng Lu, Shuanglong Liu, Ghim Wei Ho, and *Chun Zhang, “High Catalytic Activity of Au Clusters Supported on ZnO Nanosheets”, Journal of Physical Chemistry C 118, 21038 (2014).
54. Feng Li,Chuan-Yun Xiao, Er-Jun Kan, Rui-Feng Lu,and *Kai-Ming Deng, “Density functional study on the different behaviors of Pd and Pt coating on graphene”, Acta Phys. Sin. 63, 176802 (2014).
53. Qiushi Yao, Yuzhen Liu, Ruifeng Lu, Chuanyun Xiao, Kaiming Deng, and Erjun Kan, “Will a graphitic-like ZnO single layer be an ideal substrate for graphene”, RSC Advances 4, 17478 (2014).
52. Haiping Wu, Yanming Ma, Yan Qian, Erjun Kan, Ruifeng Lu, Yuzhen Liu, Weishi Tan, Chuanyun Xiao, and Kaiming Deng, “The effect of oxygen vacancy on the half-metallic nature of double perovskite Sr2FeMoO6: A theoretical study”, Solid State Communications 177, 57 (2014).