Computational Modeling of Photoexcitation in DNA Single and Double Strands
文献类型:期刊论文
作者 | Lu, You1; Lan, Zhenggang2,3; Thiel, Walter4; Barbatti, M; Borin, AC; Ullrich, S |
刊名 | PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS
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出版日期 | 2015 |
卷号 | 356期号:1页码:89-122 |
关键词 | Base pairing Base stacking Charge transfer Delocalized state DNA strand Exciton Hydrogen bond Nonadiabatic dynamics Photoexcitation QM/MM |
英文摘要 | The photoexcitation of DNA strands triggers extremely complex photoinduced processes, which cannot be understood solely on the basis of the behavior of the nucleobase building blocks. Decisive factors in DNA oligomers and polymers include collective electronic effects, excitonic coupling, hydrogen-bonding interactions, local steric hindrance, charge transfer, and environmental and solvent effects. This chapter surveys recent theoretical and computational efforts to model real-world excited-state DNA strands using a variety of established and emerging theoretical methods. One central issue is the role of localized vs delocalized excitations and the extent to which they determine the nature and the temporal evolution of the initial photoexcitation in DNA strands. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Multidisciplinary |
研究领域[WOS] | Chemistry |
关键词[WOS] | DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE DYNAMICS ; NUCLEIC-ACID BASES ; COUPLED-CLUSTER METHODS ; SELF-CONSISTENT-FIELD ; RESOLVED PHOTOELECTRON-SPECTROSCOPY ; PHOTOINDUCED NONADIABATIC DYNAMICS ; CONFIGURATION-INTERACTION METHODS ; PURINE-CONTAINING TRINUCLEOTIDES ; ELECTRONIC RELAXATION DYNAMICS |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000359359300004 |
源URL | [http://ir.qibebt.ac.cn/handle/337004/6504] ![]() |
专题 | 青岛生物能源与过程研究所_仿真模拟团队 |
作者单位 | 1.Vrije Univ Amsterdam, Sci Comp & Modeling NV, NL-1081HV Amsterdam, Netherlands 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 3.QIBEBT CAS, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao 266101, Shandong, Peoples R China 4.Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany |
推荐引用方式 GB/T 7714 | Lu, You,Lan, Zhenggang,Thiel, Walter,et al. Computational Modeling of Photoexcitation in DNA Single and Double Strands[J]. PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS,2015,356(1):89-122. |
APA | Lu, You,Lan, Zhenggang,Thiel, Walter,Barbatti, M,Borin, AC,&Ullrich, S.(2015).Computational Modeling of Photoexcitation in DNA Single and Double Strands.PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS,356(1),89-122. |
MLA | Lu, You,et al."Computational Modeling of Photoexcitation in DNA Single and Double Strands".PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS 356.1(2015):89-122. |
入库方式: OAI收割
来源:青岛生物能源与过程研究所
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