1. Exchange narrowing and exciton delocalization in disordered J aggregates: Simulated peak shapes in the two dimensional spectra. J. Han, H. Y. Zhang*, and  D. Abramavicius*, J. Chem. Phys. 139, 034313 (2013)
2. Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M2@C50X10(M = Zn, Cd, Hg; X = CH, N, B), Y. C. Liu, S. X. Wu, Y. H. Kan, H. Y. Zhang,* Z. M. Su*, Eur. J. Inorg. Chem. 2220–2230 (2013)
3. The Electronic and Charge Transport Properties of Peri-Xanthenoxanthene: The Effects of Heteroatoms and Phenyl Substitutions, L. J. Wang, G. H. Duan, Y. N. Ji, H. Y. Zhang*, J. Phys. Chem. C, 116, 22679–22686 (2012)
4. Impact of methylchalcogeno substitution on the electronic and charge transport properties of bis(methylchalcogeno)acenes, L. J. Wang and H. Y. Zhang*, J. Phys. Chem. C., 115, 20674–20681 (2011)
5. – interaction of quinacridone derivatives, Z. W. Huang, H. Sun, H. Y. Zhang*, Y. Wang, F. Li*, J. Comput. Chem., 32, 2055-2063 (2011)
6. Bipolar Host Molecules for Efficient Blue Electrophosphorescence: A Quantum Chemical Design, X. Gu, H. Y. Zhang*, T. Fei, B. Yang, H. Xu, Y. G. Ma*, X. D. Liu, J. Phys. Chem. A, 114, 965–972 (2010).
7. Theoretical studies of blue-emitting iridium complexes with different ancillary ligands, X. Gu, T. Fei, H. Y. Zhang*, H. Xu, B. Yang, Y. G. Ma*, and X. D. Liu, J. Phys. Chem. A., 102, 8387-8393(2008)