Charge-transfer excited states in aqueous DNA: Insights from many-body green's function theory

Physical Review Letters

Volumn 112, Issue 22, 2014, Pages

  Yin, Huabing ^a   Ma, Yuchen ^a   Mu, Jinglin ^a   Liu, Chengbu ^a   Rohlfing, Michael ^b  

^a SHANDONG UNIVERSITY   (China)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DNA; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; EXCITED STATES; GREEN'S FUNCTION; MOLECULAR DYNAMICS;

BASE STACKING; CHARGE-TRANSFER EXCITED STATE; CLASSICAL MOLECULAR DYNAMICS; DIPOLE ELECTRIC FIELDS; EXCITED-STATE DYNAMICS; HYDRATION SHELL; LOWER ENERGIES; MACROSCOPIC SCREENING;

BIOINFORMATICS;

DNA; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; METHODOLOGY; MOLECULAR DYNAMICS; OPTICS; SPECTROSCOPY;

DNA; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; OPTICS AND PHOTONICS; SPECTRUM ANALYSIS; WATER;

EID: 84901949072     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.112.228301     Document Type: Article

References (30)

1. C.E. Crespo-Hernández, B. Cohen, P.M. Hare, and B. Kohler, Chem. Rev. 104, 1977 (2004). CHREAY 0009-2665 10.1021/cr0206770
2. S. Mouret, C. Philippe, J. Gracia-Chantegrel, A. Banyasz, S. Karpati, D. Markovitsi, and T. Douki, Org. Biomol. Chem. 8, 1706 (2010). OBCRAK 1477-0520 10.1039/b924712b
3. J. Cadet, T. Douki, J.L. Ravanat, and P.D. Mascio, Photochem. Photobiol. Sci. 8, 903 (2009). PPSHCB 1474-905X 10.1039/b905343n
4. C.T. Middleton, K. de La Harpe, C. Su, U.K. Law, C.E. Crespo-HernaÍndez, and B. Kohler, Annu. Rev. Phys. Chem. 60, 217 (2009). ARPLAP 0066-426X 10.1146/annurev.physchem.59.032607.093719
5. W.-M. Kwok, C. Ma, and D.L. Phillips, J. Am. Chem. Soc. 128, 11894 (2006). JACSAT 0002-7863 10.1021/ja0622002 (Pubitemid 44360226)
6. A. Banyasz, I. VayaÍ, P. Changenet-Barret, T. Gustavsson, T. Douki, and D. Markovitsi, J. Am. Chem. Soc. 133, 5163 (2011). JACSAT 0002-7863 10.1021/ja110879m
7. F. Santoro, V. Barone, and R. Improta, J. Am. Chem. Soc. 131, 15232 (2009). JACSAT 0002-7863 10.1021/ja904777h
8. A.W. Lange and J.M. Herbert, J. Am. Chem. Soc. 131, 3913 (2009). JACSAT 0002-7863 10.1021/ja808998q
9. C. Ko and S. Hammes-Schiffer, J. Phys. Chem. Lett. 4, 2540 (2013). JPCLCD 1948-7185 10.1021/jz401144c
10. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.601
11. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 52, 1905 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.1905
12. M. Rohlfing and S.G. Louie, Phys. Rev. B 62, 4927 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.4927
13. J.M. Garcia-Lastra and K.S. Thygesen, Phys. Rev. Lett. 106, 187402 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.187402
14. I. Duchemin, T. Deutsch, and X. Blase, Phys. Rev. Lett. 109, 167801 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.167801
15. C. Faber, I. Duchemin, T. Deutsch, C. Attaccalite, V. Olevano, and X. Blase, J. Mater. Sci. 47, 7472 (2012). JMTSAS 0022-2461 10.1007/s10853-012-6401- 7
16. Y. Ma, M. Rohlfing, and C. Molteni, J. Chem. Theory Comput. 6, 257 (2010). JCTCCE 1549-9618 10.1021/ct900528h
17. M. Grüning, A. Marini, and X. Gonze, Nano Lett. 9, 2820 (2009). NALEFD 1530-6984 10.1021/nl803717g
18. Y. Ma, M. Rohlfing, and C. Molteni, Phys. Rev. B 80, 241405 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.241405
19. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.112.228301 for further information.
20. C. Faber, C. Attaccalite, V. Olevano, E. Runge, and X. Blase, Phys. Rev. B 83, 115123 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.115123
21. D. Roca-Sanjuan, M. Rubio, M. Merchan, and L. Serrano-Andres, J. Chem. Phys. 125, 084302 (2006). JCPSA6 0021-9606 10.1063/1.2336217 (Pubitemid 44334925)
22. D. Roca-Sanjuan, M. Merchan, L. Serrano-Andres, and M. Rubio, J. Chem. Phys. 129, 095104 (2008). JCPSA6 0021-9606 10.1063/1.2958286
23. L.B. Clark, G.G. Peschel, and I. Tinoco, J. Phys. Chem. 69, 3615 (1965). JPCHAX 0022-3654 10.1021/j100894a063
24. D. Onidas, D. Markovitsi, S. Marguet, A. Sharonov, and T. Gustavsson, J. Phys. Chem. B 106, 11367 (2002). JPCBFK 1520-6106 10.1021/jp026063g (Pubitemid 35313777)
25. M.K. Shukla and J. Leszczynski, J. Comput. Chem. 25, 768 (2004). JCCHDD 0192-8651 10.1002/jcc.20007
26. M.K. Shukla and P.C. Mishra, Chem. Phys. 240, 319 (1999). CMPHC2 0301-0104 10.1016/S0301-0104(98)00374-7
27. C.W. Swartz and X.F. Wu, Phys. Rev. Lett. 111, 087801 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.087801
28. A. Hermann, W.G. Schmidt, and P. Schwerdtfeger, Phys. Rev. Lett. 100, 207403 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.207403 (Pubitemid 351748226)
29. P.L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308
30. M.J. Frisch, Gaussian 09, Revision B.01 (Gaussian, Inc., Wallingford, CT, 2010).