51. *Ruifeng Lu, Dewei Rao, Zhaoshun Meng, Xuebiao Zhang, Genjian Xu, Yuzhen Liu, Erjun Kan, *Chuanyun Xiao, and *Kaiming Deng, “Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: A multiscale theoretical study”, Physical Chemistry Chemical Physics 15, 16120 (2013).

50. Feng Li, *Rui-Feng Lu, Qiu-Shi Yao, Er-Jun Kan, Yu-Zhen Liu, Hai-Ping Wu, Yong-Bo Yuan, Chuan-Yun Xiao, and *Kai-Ming Deng, “Geometric and Electronic Structures as well as Thermodynamic Stability of Hexyl-Modified Silicon Nanosheet”, Journal of Physical Chemistry C 117, 13283 (2013).

49. Zhao-Shun Meng, *Rui-Feng Lu, De-Wei Rao, Er-Jun Kan, Chuan-Yun Xiao, and *Kai-Ming Deng, “Catenated Metal-organic Frameworks: Promising Hydrogen Purification Materials and High Hydrogen Storage Medium with Further Lithium Doping”, International Journal of Hydrogen Energy 38, 9811 (2013).

48. *Ruifeng Lu, Yunhui Wang, and Kaiming Deng, “Quantum wave-packet and quasi-classical trajectory studies of the reaction H(2S) + CH(X2Π; v = 0, j = 1) → C(1D) + H2(X): Coriolis coupling effects and stereodynamics”, Journal of Computational Chemistry 34, 1735 (2013).

47. *Ruifeng Lu, Zhaoshun Meng, Erjun Kan, Feng Li, Dewei Rao, Zelin Lu, Jinchao Qian, Chuanyun Xiao, *Haiping Wu, and *Kaiming Deng, “Tunable band gap and hydrogen adsorption property of two-dimensional porous polymer by nitrogen substitution”, Physical Chemistry Chemical Physics15, 666 (2013).

46. Feng Li, *Ruifeng Lu, Haiping Wu, Erjun Kan, Chuanyun Xiao, *Kaiming Deng, and *Donald E. Ellis, “The strain effect on colossal oxygen ionic conductivity in nanoscale zirconia electrolytes: A first-principles-based study”, Physical Chemistry Chemical Physics 15, 2692 (2013).

45. Dewei Rao, *Ruifeng Lu, Zhaoshun Meng, Genjian Xu, Erjun Kan, Yuzhen Liu, Chuanyun Xiao, and *Kaiming Deng, “Influences of lithium doping and fullerene impregnation on hydrogen storage in metal organic frameworks”, Molecular Simulation 39, 968 (2013).

44. Yunhui Wang, Haiping Wu, Chao Yu, Qi Shi, Kaiming Deng, and *Ruifeng Lu, “Quantum wave-packet exploration of isolated ultra-short attosecond pulse generation by a modified three-color laser field scheme”, Journal of Theoretical and Computational Chemistry 12, 1250098 (2013).

43. Zhenyu Xu, *Yunhui Wang, and *Ruifeng Lu, “Quasi-classical trajectory study of the reaction N + NH (v = 0–3, j = 0) → N2 + H”, Journal of Theoretical and Computational Chemistry 12, 1350015 (2013).

42. *Ruifeng Lu, Dewei Rao, Zhaoshun Meng, and Kaiming Deng, “Enhancement of Carbon Dioxide Adsorption by Lithium Decorating and Fullerene Encapsulating in Metal-organic Frameworks”, Advanced Materials Research 773, 927 (2013).

41. Ruifeng Lu, An Li, and *Weiqiao Deng, “First-principles investigation of Li+-doped conjugated microporous polymer as a potential hydrogen storage medium”, Communications in Computational Chemistry 1, 27 (2013). Invited article

40. Yan Qian, Haiping Wu, Erjun Kan, Jian Lu, Ruifeng Lu, Yuzhen Liu, Weishi Tan, Chuanyun Xiao, and Kaiming Deng, “Biaxial strain effect on the electronic and magnetic phase transitions in double perovskite La2FeMnO6: A first-principles study”, Journal of Applied Physics 114, 063713 (2013).

39. Yan Qian, Haiping Wu, Yuzhen Liu, Jian Lu, Ruifeng Lu, Weishi Tan, Kaiming Deng, Chuanyun Xiao, and Gang Lu, “Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations”, Solid State Communications 170, 24 (2013).