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  Computational Modeling of Photoexcitation in DNA Single and Double Strands

Lu, Y., Lan, Z., & Thiel, W. (2015). Computational Modeling of Photoexcitation in DNA Single and Double Strands. In M. Barbatti, A. C. Borin, & S. Ullrich (Eds.), Photoinduced Phenomena in Nucleic Acids II (pp. 89-122). Berlin: Springer-Verlag.

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 Creators:
Lu , You1, Author
Lan, Zhenggang2, 3, Author
Thiel, Walter4, Author           
Affiliations:
1Scientific Computing and Modeling NV, Vrije Universiteit, De Boelelaan 1083, 1081HV, Amsterdam, The Netherlands, ou_persistent22              
2Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, 189 Songling Road, Qingdao, 266101, Shandong, P. R. China, ou_persistent22              
3 The Qingdao Key Laboratory of Solar Energy Utilization and Energy Storage Technology, QIBEBT-CAS, 189 Songling Road, Qingdao, 266101, Shandong, P. R. China , ou_persistent22              
4Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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Free keywords: Base pairing; Base stacking; Charge transfer; Delocalized state; DNA strand; Exciton; Hydrogen bond; Nonadiabatic dynamics; Photoexcitation; QM/MM
 Abstract: 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.

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Language(s): eng - English
 Dates: 2015
 Publication Status: Published in print
 Pages: 34
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/128_2014_533
 Degree: -

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Title: Photoinduced Phenomena in Nucleic Acids II
Source Genre: Book
 Creator(s):
Barbatti, Mario1, Editor
Borin, Antonio Carlos2, Editor
Ullrich, Susanne3, Editor
Affiliations:
1 Research Group Barbatti, MPI für Kohlenforschung, ou_persistent22            
2 Institute of Chemistry, University of São Paulo, ou_persistent22            
3 Department of Physics and Astronomy, The University of Georgia, ou_persistent22            
Publ. Info: Berlin : Springer-Verlag
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 89 - 122 Identifier: ISSN: 0340-1022
CoNE: https://pure.mpg.de/cone/journals/resource/110992357266830

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Title: Topics in Current Chemistry
  Other : Top. Curr. Chem.
Source Genre: Series
 Creator(s):
Affiliations:
Publ. Info: Berlin : Springer-Verlag
Pages: 24 Volume / Issue: 356 Sequence Number: - Start / End Page: 89 - 122 Identifier: ISSN: 0340-1022
CoNE: https://pure.mpg.de/cone/journals/resource/110992357266830