21. De-Wei Rao, *Rui-Feng Lu, Chuan-Yun Xiao, Er-Jun Kan, and *Kai-Ming Deng, “Lithium-doped MOF impregnated with lithium-coated fullerenes: A hydrogen storage route for high gravimetric and volumetric uptakes at ambient temperatures”, Chemical Communications 47, 7698 (2011). 

20. *Rui-Feng Lu, Chuan-Yun Xiao, Kai-Ming Deng, and *Hai-Ping Wu, “Coherent superposition in the Coulomb explosion spectra of H2+”,Chemical Physics 382, 88 (2011).

19. Hai-Ping Wu, Yan Qian, Wei-Shi Tan, Chuan-Yun Xiao, *Kai-Ming Deng, and *Rui-Feng Lu, “The theoretical search for half-metallic material: the non-stoichiometric peroskite oxide Sr2FeCoO6-δ”, Applied Physics Letters 99, 123116 (2011).

18. Hai-Ping Wu, Yan Qian, Wei-Shi Tan, Chuan-Yun Xiao, *Kai-Ming Deng, and *Rui-Feng Lu, “Origin of the intriguing physical properties in A-site-ordered LaCu3Fe4O12 double perovskite”, Physica B 406, 4432 (2011).

17. Ji-Yan Fan, Hong-Xia Li, N. Zhang, Rui-Feng Lu, “Identification of the reconstruction and bonding structure of SiC nanocrystal surface by infrared spectroscopy”, Applied Surface Science 258, 627 (2011).

16. Hai-Xiang He, Rui-Feng Lu, Pei-Yu Zhang, Ya-Hui Guo, *Ke-Li Han, and Guo-Zhong He, “Theoretical investigation of the origin of the multi-peak structure of kinetic-energy-release spectra from charge-resonance-enhanced ionization of H2+ in intense laser fields”, Physical Review A 84, 033418 (2011).

15. An Li, Rui-Feng Lu, Yi Wang, Xin Wang, Ke-Li Han, and *Wei-Qiao Deng, “Lithium-doped microporous conjugated polymers for reversible hydrogen storage”, Angewandte Chemie-International Edition (Hot Paper) 49, 3330 (2010), First author of theoretical part.

14. Meng-Tao Ma, Rui-Feng Lu, Sumod A. Pullarkat, *Wei-Qiao Deng, and *Pak-Hing Leung, “Steric effects on the control of endo/exo-selectivity in the asymmetric cycloaddition reaction of 3,4-dimethyl-1-phenylarsole”, Dalton Transactions 39, 5453 (2010), First author of theoretical part.

13. Pei-Yu Zhang, Rui-Feng Lu, Tian-Shu Chu, and *Ke-Li Han, “Nonadiabatic quantum reactive scattering of the OH(A 2Σ+) + D2”, The Journal of Chemical Physics. 133, 174316 (2010).

12. Pei-Yu Zhang, Rui-Feng Lu, Tian-Shu Chu, and *Ke-Li Han, “Quenching of OH(A 2Σ+) by H2 through conical intersections: Highly excited products in nonreactive channel”, Journal of Physical Chemistry A 114, 6565 (2010).

11.Rui-Feng Lu, Gustav Boëthius, Shu-Hao Wen, Yan Su, and *Wei-Qiao Deng, “Improved organic hydrogen carriers with superior thermodynamic properties”, Chemical Communications 13, 1751 (2009).

10. Rui-Feng Lu, Hai-Xiang He, Ya-Hui Guo, and *Ke-Li Han, “Theoretical study of single attosecond pulse generation with a three-color laser field”, Journal of Physics B: Atomic, Molecular and Optical Physics 42, 225601 (2009).

9. Rui-Feng Lu, Yun-Peng Lu, Soo-Ying Lee, Ke-Li Han, and *Wei-Qiao Deng, “Terahertz response in single-walled carbon nanotube transistor: A real time quantum dynamics simulation”, Nanotechnology 20, 505401 (2009).

8. Ya-Hui Guo, Rui-Feng Lu, *Ke-Li Han, and Guo-Zhong He, “Generation of an isolated sub-100 attosecond pulse in a two-color laser field”, International Journal of Quantum Chemistry 109, 3410 (2009).

7. Li-Ping Ju and Rui-Feng Lu, “Comparative study of reaction rate constants for the NH3 + H → NH2 + H2 reaction with global dynamics and transition state theories”, Journal of Theoretical and Computational Chemistry 8, 1227 (2009).

6. Rui-Feng Lu, Pei-Yu Zhang, and *Ke-Li Han, “Attosecond resolution quantum dynamics calculations for atoms and molecules in strong laser fields” Physical Review E 77, 066701 (2008). 

5. Pei-Yu Zhang, Rui-Feng Lu, Ai-Jie Zhang, Tian-Shu Chu, and *Ke-Li Han, “Full six-dimensional nonadiabatic quantum dynamic calculation for the energy pooling reaction O2(a 1Δ) + O2(a 1Δ) → O2(b 1Σ) + O2(X 3Σ)” The Journal of Chemical Physics (Communication) 128, 091103 (2008), Who contributed equally to this work

4. Rui-Feng Lu, Pei-Yu Zhang, Tian-Shu Chu, Ting-Xian Xie, and *Ke-Li Han, “Spin-orbit effect in the energy pooling reaction O2(a 1Δ) + O2(a 1Δ) → O2(b 1Σ) + O2(X 3Σ)”, The Journal of Chemical Physics 126, 124304 (2007).

3. Rui-Feng Lu, Tian-Shu Chu, Yan Zhang, *Ke-Li Han, *A. J. C. Varandas, and *J. Z. H. Zhang,“Nonadiabatic effects in the H+D2 reaction”, The Journal of Chemical Physics 125, 133108 (2006).

2. Rui-Feng Lu, Tian-Shu Chu, and *Ke-Li Han, “Quantum wave packet study of the H++D2 reaction on diabatic potential energy surfaces”, Journal of Physical Chemistry A 109, 6683 (2005).

1. Tian-Shu Chu, Rui-Feng Lu, *Ke-Li Han, X. N. Tang, H. F. Xu, and *C. Y. Ng, “A time-dependent wave-packet quantum scattering study of the reaction H2+ + He → HeH+ + H”, The Journal of Chemical Physics 122, 244322 (2005).