1. Shabbir Muhammad, Hongliang Xu, Yi Liao, Yuhe Kan, and Zhongmin Su, Quantum Mechanical Design and Structure of theLi@B10H14Basket with a Remarkably Enhanced Electro-Optical Response, J. AM. CHEM. SOC. 2009, 131, 11833–11840
2. Ting-Hai Yang, Yi Liao,Li-Min Zheng, Robert E. Dinnebier, Yan-Hui Su, Jing Ma, Tuning the field-induced magnetic transition in a layered cobalt phosphonate by reversible dehydration-hydration process, Chem. Commun., 2009, 3023-3025
3. Yi Liao, J. Ma, Stacking and Solvent effects on the Electronic and Optical Properties of Alkynylgold Triphenylphosphine Aggregation: A Theoretical Study. Organometallics 2008, 27, 4636-4648.
4. S. B. Jiao, Yi Liao, X. J. Xu, L. P. Wang, G. Yu, L. M. Wang, Z. M. Su, Synthesis, Structures, Electronic States, and Luminescent Properties of Novel Blue-light Emitting Aryl-Substituted 9,9-Di(4-(di-p-tolyl) aminophenyl) fluorenes, Adv, Funct. Mater., 2008,2008, 18, 2335-2347
5. L. L. Shi, Yi Liao, G. C. Yang, Z. M. Su, Effect of π-Conjugated Length of Bridging Ligand on the Optoelectronic Properties of Platinum(II) Dimers. Inorg. Chem. 2008, 47, 2347-2355.
6. Xinjun Xu, Yi Liao, Gui Yu, Han You, Chong’an Di, Zhongmin Su, Charge Carrier Transporting, Photoluminescent, and Electroluminescent Properties of Zinc(II)-2-(2-hydroxyphenyl)benzothiazolate Complex. Chem. Mater. 2007, 19, 1740-1748.
7. Yi Liao, J. K. Feng, L. Yang, A. M. Ren, Theoretical study on the optoelectronic properties of electron-withdrawing substituted diethynylfluorenyl Gold(I) complexes J. Phy. Chem. A, 2006, 110, 13036-13044.
8. L. L. Shi, Yi Liao, L. Zhao, Z.M. Su, Y.H. Kan, Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes, Journal of Organometallic Chemistry 692 (2007) 5368–5374.
9. Yi Liao, J. K. Feng, L. Yang, A. M. Ren, H. X. Zhang, Theoretical Study on the Electronic Structure and Optical Properties of Mercury-containing diethynylfluorene Monomer, Oligomer and Polymer. Organometallics 2005, 24(3), 385-394.
11. Yi Liao, J. K. Feng, L. Yang, A. M. Ren, Effect of Substitution on the Structures and Optoelectronic Properties of Mercury-containing diethynylfluorene Journal of Theoretical and Computational Chemistry.2006, 5, 401-409
12. Yi Liao, Zhong-Min Su, Yu-He Kan, Shu-Mei Yue, Jian-Fang Ma, Ji-Hua Yang, Effect of water on zinc (II), cadmium (II) complexes with pyridylimidazole: Theoretical study of stability and electronic spectrum. International Journal of Quantum Chemistry. 106,490–500(2006)
13. G. C. Yang, Yi. Liao, Z. M. Su, H, Zhang, Y. Wang, Theoretical Study on Photophysical and Charge Transport Properties of 1,6-Bis(2-hydroxyphenol)pyridylboron Bis(4-n-butylphenyl)phenyleneamine Compound.J. Phy. Chem. A 2006, 110, 8758-8762
14. Yi Liao, Zhong-Min Su, Yu-He Kan, Theoretical study on geometrical structure and electronic spectrum properties of two stable conformers of boron hydroxyphenylpyridine excimers, J. Mol. Struc-theochem 2005, 1-3 (24) 123-126.
15. L Yang, Y. Liao, J. K. Feng, A. M. Ren, Theoretical Studies of the Modulation of Polymer Electronic and Optical Properties through the Introduction of the Electron-Donating 3,4-Ethylenedioxythiophene or Electron-Accepting Pyridine and 1,3,4-Oxadiazole Moieties. J. Phy. Chem. A 109, 7764-7774 (2005)
16. Yi Liao, L. L. Shi, J. K. Feng, L. Yang, A. M. Ren, Luminescent Properties of Mercury-containing Diethynylfluorene Derivatives, Chemical Research in Chinese Universities.2007, 23 (1) 1-4.
17. L. Yang, Y. Liao, A. M. Ren, A Theoretical investigation on the electronic and optical properties of π-conjugated Copolymers with an Efficient Electron-accepting Unit bithieno[3,2-b:2’3’-e]pyridine, Polymer, 46, 9955-9964, (2005)
18. Yi Liao, Y. G. Chen, Z. M. Su, Y. H. Kan, H. X. Duan, D. X. Zhu,TD-DFT study on electronic spectrum property for Bepp2 and its related complexes, Synthetic Metals, 137(1-3), 1093-1094, 2003.
19. Yi Liao, Z. M. Su, Y. Q. Qiu, Y. H. Kan, Y. G. Chen, R. S. Wang, Theoretical Studies on Effect of the Interaction Between Metal and Ligands on Frontier Molecular Orbitals and Nonlinear Optical Properties Within BeQ2 and Its Derivatives, Chem. J. Chin. Univ. 2003, 24(7), 1289-1292.
20. Yi Liao, Z. M. Su, Y. G. Chen, Y. H. Kan, H. X. Duan, Y. Q. Qiu, R. S. Wang, TD-DFT Study on Electronic Spectrum Property for Bis(8-hydroxyquinoline) Beryllium and Its Derivatives, Chem. J. Chin. Univ. 2003, 24(3), 477-480.
21. X. Y. Zhang,Yi. Liao, X. L. Wang, Theoretical studies on optoelectronic properties of oligofluorenyl derivatives.東北師範大學學報, 2005, 37, 72-75
22. Y. L. Teng, Y. H. Kan, Z. M. Su, Y. Liao, S. Y. Yang, R. S. Wang, Time-dependent density functional theory study on electronic and spectroscopic properties for Ph2Bq and its complexes, Theor. Chem. Acc., 2007, 117, 1-5.
24. Y.Q. Qiu, Z.M. Su, Y. Liao, L.K. Yan, Y.H. Kan, Y.G. Chen, R.S. Wang, Electronic Structures and Nonlinear Optical Properties of XAuPH3, Chinese Science Bulletin, 48(2), 140-143, 2003.
25. Z.M. Su, Y.H. Kan, Y. Liao, Y.Q. Qiu, R.S. Wang, Theoretical study on excited state structures and charge transfer characteristics of 2,2'-bipyridine: pyridine-imidazole ligands and their complexes, Synthetic Metals, 137(1-3), 1095-1096, 2003.
26. Y.Q. Qiu, Z.M. Su, Y. Liao, Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH3)2]+(M=Cu, Ag, Au), Synthetic Metals, 137(1-3), 1523-1524, 2003.
29. Yi. Liao, Jing Ma, 中國化學會第十界全國量子化學學術會議,論文集 P.537 “Molecular Dynamic Simulations on Amorphous Solid of Oligophenylene” 2008,5,南京。
30. Yi Liao, Y. G. Chen, Z.M.Su, Y.H.Kan, D.X.Zhu, Y.Wang, TD-DFT STUDY ON ELECTRONIC SPECTRUM PROPERTY FOR BEPP2 AND ITS RELATED COMPOUNDS, International Conference on Science and Technology of Synthetic Metals(ICSM’2002),216, Shanghai, China, June 29-July 5, 2002
31. Yi. Liao, Jing Ma, Theory and Applications of Computational Chemistry 2008,“Solvent and Stacking Effects on the Electronic Structures of Alkynylgold Triphenylphosphine Oligomers” Shanghai, China, Sep. 27, 2008.