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Recent Selected papers
- LinJun Wang, GuangJun Nan, XiaoDi Yang, Qian Peng, QiKai Li, and Zhigang Shuai, Computational methods for design of organic materials with high charge mobility, Chem. Soc. Rev. 2009. (Accepted)
- Yang CH, Du JJ, Peng Q, Qiao RR, Chen W, Xu C, Shuai ZG, Gao MY, Polyaniline/Fe3O4 Nanoparticle Composite: Synthesis and Reaction Mechanism, J. Phys. Chem. B 2009, 113, 5052-5058.
- Peng Qian, Niu Ying-Li, Shuai Zhi-Gang, Effect of polyene chain length on the photophysical properties in diphenylpolyenes,Chemical Journal of Chinese Universities-Chinese, 2008, 29, 2435-2439. (in Chinese)
- Yingli Niu, Qian Peng, Zhigang Shuai, Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect, Sci. China Ser. B-Chem 2008, 51 1153-1158
- Qian Peng, Yuanping Yi, Zhigang Shuai, Jiushu Shao, Excited state radiationless decay process with Duschinsky rotation effect: formalism and implementation, J. Chem. Phys. 2007, 126, 114302-1~8
- Qian Peng, Yuanping Yi, Zhigang Shuai, Jiushu Shao, Towards quantitative prediction of molecular luminescence quantum efficiency: role of Duschinsky rotation, J. Am. Chem. Soc. 2007, 129, 9333-9339
- L. J. Wang, Q. Peng, Q. K. Li, and Z. Shuai, Roles of inter- and intramolecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal, J. Chem. Phys., 2007, 127, 044506
- Shiwei Yin, Qian Peng, Z. Shuai, Weihai Fang, Yan-Hua Wang, Yi Luo., Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles, phys. Rev. B 2006, 73, 205409.
- Gui Yu, Shiwei Yin, Yunqi Liu, Jiangshan Chen, Xinjun Xu, Xiaobo Sun, Dongge Ma, Xiaowei Zhan, Qian Peng, Zhigang Shuai, Benzhong Tang, Daoben Zhu, Weihai Fang, Yi Luo, Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstituted 2,3,4,5-Tetraphenylsiloles, J. Am. Chem. Soc. 2007, 129, 9333-9339
- Han HX, Peng Q, Wen ZY, Wang YB, Local potential energy surface and vibration analysis for the S2O molecule, ACTA PHYSICA SINICA, 2005, 54, 78-84.
- Qian Peng, Yubin Wang, Bing Suo, Qizhen Shi, Zhenyi Wen, On the interconversion pathway of HBO-BOH, J. Chem. Phys. 2004, 121, 778-782.
- Peng Qian, Zhai, Gao-Hong, Wang, Yu-Bin, Wen Zhen-Yi, Electronic structures of several small molecules and ions of Be and B, ACTA CHEMICAL SINICA, 2003, 61, 1375-1381.
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