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	Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution
	Junfeng Li ; Xugeng Guo ; Yuan Zhao ; Zexing Cao ; Cao ZX(曹泽星)
	2015-06-25
关键词	excited states vibronic spectra ultrafast nonradiative decay photodynamics solvent effect
英文摘要	通讯作者地址: Li, JF; Excited-state properties of molecules play a pivotal role in understanding their photophysical and photochemical behaviors. With the fast development of computational methodologies, the low-lying states of biorelated systems have been extensively investigated theoretically. Here, we review our recent works on the excited states of selected nucleobases and their related systems in the gas and condensed phases. The simulated electronic spectra of coumarin reproduce the band shape of experimental spectra and provide a basis to reasonably assign the observed bands. The absorption spectra and the excited-state dynamics of nucleic acid bases and their analogs in the gas phase and in aqueous solution have been explored by the combined quantum mechanics and molecular mechanics (QM/MM) calculations and QM/MM-based dynamics simulations with surface hopping. Based on extensive calculations and dynamics simulations, the solvent effects on the excited states and their dynamical behaviors have been discussed.; National Science Foundation of China (NSFC) 21133007 21373164 Ministry of Science and Technology 2011CB808504 2012CB214900
语种	英语
出版者	WILEY-BLACKWELL
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/84983]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Junfeng Li,Xugeng Guo,Yuan Zhao,et al. Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution[J],2015.
APA	Junfeng Li,Xugeng Guo,Yuan Zhao,Zexing Cao,&曹泽星.(2015).Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution..
MLA	Junfeng Li,et al."Theoretical Studies on Excited States of Biorelated Systems from Gas Phase to Aqueous Solution".(2015).

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