1. Yue-Hang Dong, Wen-Cai Lu*, Xin Xu, Xin Zhao, K. M. Ho, C. Z. Wang*, “Theoretical search for possible Au-Si crystal structures using a genetic algorithm”, Physical Review B 95, 134109(2017)
2. Yan-Li Ning, Wen-Hua Yang，Qing-Jun Zang, Wen-Cai Lu*，“Stability and superconducting properties of GaH5 at high pressure”, Physica B: Condensed Matter 525, 36-40(2017)
3. Lu-Lu Liu, Hui-Juan Sun, C. Z. Wang, Wen-Cai Lu*, “High Pressure Structures of Yttrium Hydrides”, Journal of Physics: Condensed Matter 29, 325401 (2017). (SCI) (IF=2.6489)
4. Li-Zhen Zhao*, Wen-Cai Lu*, Wei Qin, Qing-Jun Zang), K. M. Ho, C. Z. Wang, “Theoretical Prediction of Si2?Si33 Absorption Spectra”, Journal of Physical Chemistry A 121,6388(2017) . (SCI) (IF=2.847)
5. Wei Qin*, Wen-Cai Lu*, Li-Zhen Zhao, K.M. Ho, C.Z. Wang, “Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles”, Computational Materials Science 140, 148(2017)
6. Wen-HuaYang，Wen-Cai Lu，K. M. Ho and C. Z. Wang，Hybrid silicon-carbon nanostructures for broadband optical absorption，RSC Advances, 7(13), 8070-8076 (2017).
7. Tsung-Lung Li, Wencai Lu, “Structural effects on the electronic characteristics of intramolecularly intercalated alkali-rubrene complexes”, Materials Chemistry and Physics 183, 44-55 (2016).
8. Wei Zhang, Wencai Lu, Hongxing Zhang, K M Ho, C Z Wang, “Tight-binding calculation studies of vacancy and adatom defects in grapheme”, Journal of Physics: Condensed Matter 28, 115001 (2016).
9. Tsung-Lung Li, Wencai Lu，“Structural and electronic characteristics of intercalated monopotassium–rubrene: Simulation on a commodity computing cluster”, Journal of Theoretical and Computational Chemistry 15 (4), 1650035(2016).
10. Wenhua Yang, Wencai Lu, C. Z. Wang, and K. M. Ho, “How big dose a Si nanocluster favor bulk bonding geometry?”, J. Phys. Chem. C., 120(3), 1966-1970(2016).
11. Wenhua Yang, Wencai Lu, Xuyan Xue, Qingjun Zang, C. Z. Wang, “Optical properties of Si220 nanoclusters from time-dependent density functional theory calculations”, Chem. Res. Chin. Univ., 32(6), 1028-1033(2016.).
12. Wen-Hua Yang，Wen-Cai Lu，CZ Wang，“How Big Does a Si Nanocluster Favor Bulk Bonding Geometry?”，J. Phys. Chem. C. 120(3), 1966-1970(2016)
13. Wen-Cai Lu, C. Z. Wang, Li-Zhen Zhao, Wei Qin, K. M. Ho, "A Three-Center Tight-Binding Potential Model for C and Si", Phys. Rev. B, 92 (2015)
14. Li-Zhen Zhao, Wen-Cai Lu, Wan-Sheng Su, Wei Qin, C. Z. Wang and K. M. Ho, "Si78 double cage structure and special optical properties"， Phys. Chem. Chem. Phys. 17 (2015)
15. Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang, C. Z. Wang and K. M. Ho, "Theoretical Study of Structures and Optical Absorption of Si172 Quantum Dots", Nanoscale, 7(34) (2015)
16. Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang, C. Z. Wang and K. M. Ho, "Structures and Stability of Metal-Doped GenM (n=9,10) Clusters", AIP Advance, 5(6) (2015)
17. Xu-yan Xue,Rui Wang,Wen-cai Lu,Hong-wei Liu,Chao Lai,Kai Xi,Yanke Che, Jingquan Liu, Shaojun Guo,and Dongjiang Yang.“Tuning and understanding the phase interface of TiO2 nanoparticles for more efficient lithium ion storage”,Nanoscale,7（2015）
18. Wen-Hua Yang，WC Lu，XY Xue，QJ Zang，“A theoretical study on CO sensing mechanism of In-doped SnO2 (110) surface”，Computational and Theoretical Chemistry,1069（2015）