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Volumn 130, Issue 7, 2008, Pages 2130-2131

The role of πσ* excited states in electron-induced DNA strand break formation: A time-dependent density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DENSITY FUNCTIONAL THEORY; DNA STRAND BREAKAGE; ELECTRON; ENERGY TRANSFER; EXCITATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; CHEMICAL STRUCTURE; CHEMISTRY; DNA DAMAGE; METABOLISM; THERMODYNAMICS;

EID: 39549104519     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja077331x     Document Type: Article
Times cited : (78)

References (39)
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    • (2006) Angew. Chem., Int. Ed , vol.45 , pp. 4056
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  • 8
    • 33750605959 scopus 로고    scopus 로고
    • and references therein
    • (a) Simons, J. Acc. Chem. Res. 2006, 39, 772 and references therein.
    • (2006) Acc. Chem. Res , vol.39 , pp. 772
    • Simons, J.1
  • 18
    • 39649113641 scopus 로고    scopus 로고
    • Frisch, M. J.; et al. Gaussian03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
    • Frisch, M. J.; et al. Gaussian03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
  • 26
    • 39649111414 scopus 로고    scopus 로고
    • doi: 10.1016/j.chemphys.2007.08.005
    • (c) Huenerbein, R.; Grimme, S. Chem. Phys. 2007, doi: 10.1016/j.chemphys.2007.08.005.
    • (2007) Chem. Phys
    • Huenerbein, R.1    Grimme, S.2
  • 29
    • 39649105326 scopus 로고    scopus 로고
    • B3LYP underestimates the long-range coulombic interaction in charge transfer states involving hole and electron separation.17 The use of increased HF exchange (50% in BH&HLYP) over B3LYP 20, is found to better describe excited states involving charge transfer.14b,c,17 Charge separation is not induced in the 5′-dTMPH radical anion on excitation; only electron transfer between nominally neutral portions of the molecule occurs
    • 14b,c,17 Charge separation is not induced in the 5′-dTMPH radical anion on excitation; only electron transfer between nominally neutral portions of the molecule occurs.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.