The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (262 views visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.412, 5-year impact factor Impact factor a 5 anni: 3.553
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-79959806506&partnerID=40&md5=7ccd848d33568dbfaa94717d2619a770
Keywords Parole chiave: Computational Chemistry, Excited States, Gas-Phase Reactions, Nucleobases, Population Transfer, Thymine, Article, Chemical Structure, Quantum Theory, Thermodynamics, Models, Molecular,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR (Consiglio Nazionale Delle Ricerche), Istituto di Chimica Dei Composti, OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
References Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., Harpe, K.D.L., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Markovitsi, D., Gustavsson, T., Vaya, I., (2010) J. Phys. Chem. Lett., 1, p. 3271
Serrano-Andrés, L., Merchán, M., (2009) J. Photochem. Photobiol. C, 10, p. 21
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, p. 074316
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
González-Vázquez, J., González, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Asturiol, D., Lasorne, B., Robb, M.A., Blancafort, L., (2009) J. Phys. Chem. A, 113, p. 10211
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Merchán, M., González-Luque, R., Climent, T., Serrano-Andrés, L., Rodríguez, E., Reguero, M., Peláez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J.J., Barbatti, M., Hoo, J.T.S., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Lan, Z., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Köppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 175. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Köppel, H., Domcke, W., Cederbaum, L.S., (1984) Adv. Chem. Phys., 57, p. 59
Köppel, Domcke, W., Cederbaum, L.S., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Manthe, U., Köppel, H., (1990) J. Chem. Phys., 93, p. 1658
Meyer, H.D., Köppel, H., (1984) J. Chem. Phys., 81, p. 2605
Santoro, F., Petrongolo, C., (1999) J. Chem. Phys., 110, p. 4419
Abouaf, R., Pommier, J., Dunet, H., (2003) Chem. Phys. Lett., 381, p. 486
Yarasi, S., Brost, P., Loppnow, G.R., (2007) J. Phys. Chem. A, 111, p. 5130
Ng, S., Yarasi, S., Brost, P., Loppnow, G.R., (2008) J. Phys. Chem. A, 112, p. 10436
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09 (Revision A.2), , Gaussian, Inc., Wallingford, CT
Kosloff, R., (1996) Dynamics of Molecules and Chemical Reactions, , in (Eds.: R. E. Wyatt, J. Z. H. Zhang), Marcel Dekker Inc., New York
Lanczos, C., (1950) J. Res. Natl. Bur. Stand., 45, p. 225
Ferretti, A., Granucci, G., Lami, A., Persico, M., Villani, G., (1996) J. Chem. Phys., 104, p. 5517
Olivucci, M., Lami, A., Santoro, F., (2005) Angew. Chem., 117, p. 5248
(2005) Angew. Chem. Int. Ed., 44, p. 5118
Santoro, F., Lami, A., Olivucci, M., (2007) Theor. Chem. Acc., 117, p. 1061
Hahn, S., Stock, G., (2000) J. Phys. Chem. B, 104, p. 1146
Beck, H., Jäckle, H., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Woywod, C., Domcke, W., Sobolewski, A.L., Werner, H.-J., (1994) J. Chem. Phys., 100, p. 1400
Raab, A., Worth, G.A., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 936
Puzari, P., Sarkar, B., Adhikari, S., (2006) J. Chem. Phys., 125, p. 194316
Biczysko, M., Bloino, J., Santoro, F., Barone, V., Computational Stategies for Spectroscopy: From Small Molecules to Nanosystems, , (Ed.: V. Barone), Wiley and Sons in press
Santoro, F., Improta, R., Barone, V., (2009) Theor. Chem. Acc., 123, p. 273
Cederbaum, L.S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003
Gindensperger, E., Cederbaum, L.S., (2007) J. Chem. Phys., 127, p. 124107
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem. A, 113, p. 12396
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., Dabramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Olsen, J.M., Aidas, K., Mikkelsen, K.V., Kongsted, J., (2010) J. Chem. Theory Comput., 6, p. 249
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C. T., Harpe, K. D. L., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Serrano-Andr s, L., Merch n, M., (2009) J. Photochem. Photobiol. C, 10, p. 21
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Gonz lez-V zquez, J., Gonz lez, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Merch n, M., Gonz lez-Luque, R., Climent, T., Serrano-Andr s, L., Rodr guez, E., Reguero, M., Pel ez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J. J., Barbatti, M., Hoo, J. T. S., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
K ppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 175. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
K ppel, H., Domcke, W., Cederbaum, L. S., (1984) Adv. Chem. Phys., 57, p. 59
K ppel, Domcke, W., Cederbaum, L. S., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Manthe, U., K ppel, H., (1990) J. Chem. Phys., 93, p. 1658
Meyer, H. D., K ppel, H., (1984) J. Chem. Phys., 81, p. 2605
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09 (Revision A. 2), , Gaussian, Inc., Wallingford, CT
Beck, H., J ckle, H., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
Raab, A., Worth, G. A., Meyer, H. -D., Cederbaum, L. S., (1999) J. Chem. Phys., 110, p. 936
Cederbaum, L. S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003
Kistler, K. A., Matsika, S., (2009) J. Phys. Chem. A, 113, p. 12396
Olsen, J. M., Aidas, K., Mikkelsen, K. V., Kongsted, J., (2010) J. Chem. Theory Comput., 6, p. 249
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.412, 5-year impact factor Impact factor a 5 anni: 3.553
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-79959806506&partnerID=40&md5=7ccd848d33568dbfaa94717d2619a770
Keywords Parole chiave: Computational Chemistry, Excited States, Gas-Phase Reactions, Nucleobases, Population Transfer, Thymine, Article, Chemical Structure, Quantum Theory, Thermodynamics, Models, Molecular,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR (Consiglio Nazionale Delle Ricerche), Istituto di Chimica Dei Composti, OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
References Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., Harpe, K.D.L., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Markovitsi, D., Gustavsson, T., Vaya, I., (2010) J. Phys. Chem. Lett., 1, p. 3271
Serrano-Andrés, L., Merchán, M., (2009) J. Photochem. Photobiol. C, 10, p. 21
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
Kang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc., 124, p. 12958
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, p. 074316
Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys., 6, p. 2796
González-Vázquez, J., González, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, p. 1570
Asturiol, D., Lasorne, B., Robb, M.A., Blancafort, L., (2009) J. Phys. Chem. A, 113, p. 10211
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Merchán, M., González-Luque, R., Climent, T., Serrano-Andrés, L., Rodríguez, E., Reguero, M., Peláez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J.J., Barbatti, M., Hoo, J.T.S., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Lan, Z., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Köppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 175. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Köppel, H., Domcke, W., Cederbaum, L.S., (1984) Adv. Chem. Phys., 57, p. 59
Köppel, Domcke, W., Cederbaum, L.S., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Manthe, U., Köppel, H., (1990) J. Chem. Phys., 93, p. 1658
Meyer, H.D., Köppel, H., (1984) J. Chem. Phys., 81, p. 2605
Santoro, F., Petrongolo, C., (1999) J. Chem. Phys., 110, p. 4419
Abouaf, R., Pommier, J., Dunet, H., (2003) Chem. Phys. Lett., 381, p. 486
Yarasi, S., Brost, P., Loppnow, G.R., (2007) J. Phys. Chem. A, 111, p. 5130
Ng, S., Yarasi, S., Brost, P., Loppnow, G.R., (2008) J. Phys. Chem. A, 112, p. 10436
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09 (Revision A.2), , Gaussian, Inc., Wallingford, CT
Kosloff, R., (1996) Dynamics of Molecules and Chemical Reactions, , in (Eds.: R. E. Wyatt, J. Z. H. Zhang), Marcel Dekker Inc., New York
Lanczos, C., (1950) J. Res. Natl. Bur. Stand., 45, p. 225
Ferretti, A., Granucci, G., Lami, A., Persico, M., Villani, G., (1996) J. Chem. Phys., 104, p. 5517
Olivucci, M., Lami, A., Santoro, F., (2005) Angew. Chem., 117, p. 5248
(2005) Angew. Chem. Int. Ed., 44, p. 5118
Santoro, F., Lami, A., Olivucci, M., (2007) Theor. Chem. Acc., 117, p. 1061
Hahn, S., Stock, G., (2000) J. Phys. Chem. B, 104, p. 1146
Beck, H., Jäckle, H., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Woywod, C., Domcke, W., Sobolewski, A.L., Werner, H.-J., (1994) J. Chem. Phys., 100, p. 1400
Raab, A., Worth, G.A., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 936
Puzari, P., Sarkar, B., Adhikari, S., (2006) J. Chem. Phys., 125, p. 194316
Biczysko, M., Bloino, J., Santoro, F., Barone, V., Computational Stategies for Spectroscopy: From Small Molecules to Nanosystems, , (Ed.: V. Barone), Wiley and Sons in press
Santoro, F., Improta, R., Barone, V., (2009) Theor. Chem. Acc., 123, p. 273
Cederbaum, L.S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003
Gindensperger, E., Cederbaum, L.S., (2007) J. Chem. Phys., 127, p. 124107
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem. A, 113, p. 12396
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., Dabramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, p. 1385
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Olsen, J.M., Aidas, K., Mikkelsen, K.V., Kongsted, J., (2010) J. Chem. Theory Comput., 6, p. 249
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C. T., Harpe, K. D. L., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Serrano-Andr s, L., Merch n, M., (2009) J. Photochem. Photobiol. C, 10, p. 21
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Gonz lez-V zquez, J., Gonz lez, L., Samoylova, E., Schultz, T., (2009) Phys. Chem. Chem. Phys., 11, p. 3927
Merch n, M., Gonz lez-Luque, R., Climent, T., Serrano-Andr s, L., Rodr guez, E., Reguero, M., Pel ez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J. J., Barbatti, M., Hoo, J. T. S., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, H., (2009) J. Phys. Chem. A, 113, p. 12686
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
K ppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 175. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
K ppel, H., Domcke, W., Cederbaum, L. S., (1984) Adv. Chem. Phys., 57, p. 59
K ppel, Domcke, W., Cederbaum, L. S., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , in, (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing Co., Singapore, chap., p
Manthe, U., K ppel, H., (1990) J. Chem. Phys., 93, p. 1658
Meyer, H. D., K ppel, H., (1984) J. Chem. Phys., 81, p. 2605
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09 (Revision A. 2), , Gaussian, Inc., Wallingford, CT
Beck, H., J ckle, H., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
Raab, A., Worth, G. A., Meyer, H. -D., Cederbaum, L. S., (1999) J. Chem. Phys., 110, p. 936
Cederbaum, L. S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003
Kistler, K. A., Matsika, S., (2009) J. Phys. Chem. A, 113, p. 12396
Olsen, J. M., Aidas, K., Mikkelsen, K. V., Kongsted, J., (2010) J. Chem. Theory Comput., 6, p. 249
The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study
A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine in the gas phase is reported. TD-PBE0 calculations indicate that within a relevant region of the Sπ surface, connecting the Franck-Condon point with the planar and non-planar S π plateau, Sπ and Sn are almost isoenergetic and that a Sπ→Sn population transfer is therefore likely. This latter process has been studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Although providing slightly different quantitative indications, both approaches predict a very fast and effective Sπ→Sn population transfer: already at 50 fs the Sn state is significantly populated (20-40 %) and this population persists or even increases on a longer time scale. Walking the line: A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine (see picture) in the gas phase is reported. The process is studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine in the gas phase is reported. TD-PBE0 calculations indicate that within a relevant region of the Sπ surface, connecting the Franck-Condon point with the planar and non-planar S π plateau, Sπ and Sn are almost isoenergetic and that a Sπ→Sn population transfer is therefore likely. This latter process has been studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Although providing slightly different quantitative indications, both approaches predict a very fast and effective Sπ→Sn population transfer: already at 50 fs the Sn state is significantly populated (20-40 %) and this population persists or even increases on a longer time scale. Walking the line: A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine (see picture) in the gas phase is reported. The process is studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study
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The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study
Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (5 visite)
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Dettagli Esporta in BibTeX Esporta in EndNote
Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 visite)
Chemistry (ISSN: 0947-6539linking), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
Dettagli Esporta in BibTeX Esporta in EndNote
Scognamiglio PL, Platella C, Napolitano E, Musumeci D, Roviello GN
From Prebiotic Chemistry to Supramolecular Biomedical Materials: Exploring the Properties of Self-Assembling Nucleobase-Containing Peptides (16 visite)
Molecules (ISSN: 1420-3049linking), 2021 Jun 10; 26(12): 3558-3558.
Impact Factor: 4.411
Dettagli Esporta in BibTeX Esporta in EndNote
Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (9 visite)
Molecules (ISSN: 1420-3049linking), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
Dettagli Esporta in BibTeX Esporta in EndNote
Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (32 visite)
J Chem Theory Comput (ISSN: 1549-9618linking), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
Dettagli Esporta in BibTeX Esporta in EndNote
Green JA, Improta R
* Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study (35 visite)
Phys Chem Chem Phys (ISSN: 1463-9076linking), 2020 Mar 11; 22(10): 5509-5522.
Impact Factor: 3.52
Dettagli Esporta in BibTeX Esporta in EndNote
Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
* Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates (154 visite)
Chemistry (ISSN: 0947-6539linking), 2019 Nov 22; 25(65): 14850-14857.
Impact Factor: 5.476
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (137 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (295 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (240 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (146 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Musumeci D
* Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine (406 visite)
Rsc Adv (ISSN: 2046-2069), 2016 Jun; 6: 63578-63585.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (407 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
* Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide (359 visite)
Rsc Adv (ISSN: 2046-2069), 2016; 6(17): 14140-14148.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (288 visite) (PDF 225 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
Dettagli Esporta in BibTeX Esporta in EndNote
Muñoz-Losa A, Markovitsi D, Improta R
* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (224 visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (185 visite)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
Dettagli Esporta in BibTeX Esporta in EndNote
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (345 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
Dettagli Esporta in BibTeX Esporta in EndNote
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (313 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (247 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (238 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (227 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (255 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (322 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
Dettagli Esporta in BibTeX Esporta in EndNote
Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (363 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
* The effect of methylation on the excited state dynamics of aminouracils (271 visite)
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
Dettagli Esporta in BibTeX Esporta in EndNote
Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (217 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (227 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (287 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
Dettagli Esporta in BibTeX Esporta in EndNote
Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (268 visite)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (243 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (257 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (205 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (262 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
Dettagli Esporta in BibTeX Esporta in EndNote
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (263 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (226 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (320 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (200 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (256 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (342 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (255 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (163 visite)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (231 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (260 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
45 Records (45 escludendo Abstract e Conferenze).
Impact factor totale: 268.4 (268.4 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 277.805 (277.805 escludendo Abstract e Conferenze).
Vai a fine pagina Versione per copia e incolla facile Esporta tutto in BibTeX Esporta tutto in EndNote
Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (5 visite)
J Phys Chem Lett (ISSN: 1948-7185linking), 2021 Sep 2; 12(34): 8309-8313.
Impact Factor: 6.475
Dettagli Esporta in BibTeX Esporta in EndNote
Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 visite)
Chemistry (ISSN: 0947-6539linking), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
Dettagli Esporta in BibTeX Esporta in EndNote
Scognamiglio PL, Platella C, Napolitano E, Musumeci D, Roviello GN
From Prebiotic Chemistry to Supramolecular Biomedical Materials: Exploring the Properties of Self-Assembling Nucleobase-Containing Peptides (16 visite)
Molecules (ISSN: 1420-3049linking), 2021 Jun 10; 26(12): 3558-3558.
Impact Factor: 4.411
Dettagli Esporta in BibTeX Esporta in EndNote
Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (9 visite)
Molecules (ISSN: 1420-3049linking), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
Dettagli Esporta in BibTeX Esporta in EndNote
Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (32 visite)
J Chem Theory Comput (ISSN: 1549-9618linking), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
Dettagli Esporta in BibTeX Esporta in EndNote
Green JA, Improta R
* Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study (35 visite)
Phys Chem Chem Phys (ISSN: 1463-9076linking), 2020 Mar 11; 22(10): 5509-5522.
Impact Factor: 3.52
Dettagli Esporta in BibTeX Esporta in EndNote
Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
* Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates (154 visite)
Chemistry (ISSN: 0947-6539linking), 2019 Nov 22; 25(65): 14850-14857.
Impact Factor: 5.476
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (137 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (295 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (240 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (146 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Musumeci D
* Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine (406 visite)
Rsc Adv (ISSN: 2046-2069), 2016 Jun; 6: 63578-63585.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (407 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
* Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide (359 visite)
Rsc Adv (ISSN: 2046-2069), 2016; 6(17): 14140-14148.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (288 visite) (PDF 225 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
Dettagli Esporta in BibTeX Esporta in EndNote
Muñoz-Losa A, Markovitsi D, Improta R
* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (224 visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (185 visite)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
Dettagli Esporta in BibTeX Esporta in EndNote
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (345 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
Dettagli Esporta in BibTeX Esporta in EndNote
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (313 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (247 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (238 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (227 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (255 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (322 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
Dettagli Esporta in BibTeX Esporta in EndNote
Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (363 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
* The effect of methylation on the excited state dynamics of aminouracils (271 visite)
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
Dettagli Esporta in BibTeX Esporta in EndNote
Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (217 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (227 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (287 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
Dettagli Esporta in BibTeX Esporta in EndNote
Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (268 visite)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (243 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (257 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (205 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (262 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
Dettagli Esporta in BibTeX Esporta in EndNote
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (263 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (226 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (320 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (200 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (256 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (342 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (255 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (163 visite)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (231 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (260 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
45 Records (45 escludendo Abstract e Conferenze).
Impact factor totale: 268.4 (268.4 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 277.805 (277.805 escludendo Abstract e Conferenze).
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