The excited states of (dA) 4 oligonucleotides (A=adenine), including the phosphoribose backbone, were studied in water at a fully quantum mechanical level, providing an atomistic description of the main decay paths and a comprehensive interpretation of the experimental data (see picture). After absorption to exciton states delocalized over multiple A bases, the behavior of the excited state is ruled by the interplay of a number of species responsible for different spectral features. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202

Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 13-47

Kohler, B., (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053

Markovitsi, D., Gustavsson, T., Vayá, I., (2010) J. Phys. Chem. Lett., 1, pp. 3271-3276

Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245

Vayá, I., Gustavsson, T., Miannay, F.A., Douki, T., Markovitsi, D., (2010) J. Am. Chem. Soc., 132, pp. 11834-11835

Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. 7. , E

Buchvarov, I., Wang, Q., Raytchev, M., Trifonov, A., Fiebig, T., (2007) Proc. Natl. Acad. Sci. USA, 104, pp. 4794-4797

Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612

Banyasz, A., Vayá, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165

Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, pp. 9644-9650

Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131

Takaya, T., Su, C., De La Harpe, K., Crespo-Hernández, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. USA, 105, pp. 10285-10290

M. C. Stuhldreier, Ultrafast Phenomena XVII, , (Eds.: M. Chergui, D. Jonas, E. Riedle, R. W. Schoenlein, A. Taylor), Oxford University Press, in press

Kwok, W.-M., Ma, C., Phillips, D.L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905

Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377

Conti, I., Altoe, P., Stenta, M., Garavelli, M., Orlandi, G., (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023

Santoro, F., Barone, V., Improta, R., (2009) J. Am. Chem. Soc., 131, pp. 15232-15245

Lu, Y., Lan, Z., Thiel, W., (2011) Angew. Chem., 123, pp. 6996-6999

(2011) Angew. Chem. Int. Ed., 50, pp. 6864-6867

Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206

Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167

Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, pp. 51-55

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094

Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 074504

Conti, I., Garavelli, M., Orlandi, G., (2009) J. Am. Chem. Soc., 131, p. 16108

De La Harpe, K., Kohler, B., (2011) J. Phys. Chem. Lett., 2, pp. 133-138

Nachtigallová, D., Zeleny, T., Ruckenbauer, M., Muller, T., Barbatti, M., Hobza, P., Lischka, H., (2010) J. Am. Chem. Soc., 132, pp. 8261-8262

Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, pp. 15346-15354

Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202

Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hern ndez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 13-47

Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245

Vay, I., Gustavsson, T., Miannay, F. A., Douki, T., Markovitsi, D., (2010) J. Am. Chem. Soc., 132, pp. 11834-11835

Banyasz, A., Vay, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165

Kwok, W. -M., Ma, C., Phillips, D. L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905

Olaso-Gonz lez, G., Merch n, M., Serrano-Andr s, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377

Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, pp. 51-55

Nachtigallov, D., Zeleny, T., Ruckenbauer, M., Muller, T., Barbatti, M., Hobza, P., Lischka, H., (2010) J. Am. Chem. Soc., 132, pp. 8261-8262