Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (224 views visite)
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 2.584, 5-year impact factor Impact factor a 5 anni: 2.551
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-67449136102&partnerID=40&md5=a338682a09e4ec9eddd58ec640c1e091
Keywords Parole chiave: Non-Adiabatic Decay, Photoexcitation, Potential Energy Surfaces, Quantum Dynamics, Uracil,
Affiliations Affiliazioni:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR Via Moruzzi, 1, Pisa 56124, Italy
Dipartimento di Chimica and INSTM-Village, Università Federico II, via Cintia, Naples 80126, Italy
IBB-CNR, via Mezzocannone 16, Naples 80134, Italy
References Riferimenti:
Wang, C.H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Olivucci, M., Sinicropi, A., (2005) Computational Photochemistry, 16. , Olivucci M (ed) Computational photochemistry Elsevier, Amsterdam
Dreuw, A., Head-Gordon, M., (2005) Chem Rev, 105, p. 4009
Andersson, K., Roos, B.O., Yarkony, D.R., (1995) Modern Electronic Structure Theory, 1, p. 55. , World Scientific, New York
Barone, V., Improta, R., Rega, N., (2008) Acc Chem Res, 41, p. 605
Improta, R., Barone, V., Santoro, F., (2007) Angew Chem Int Ed, 46, p. 405
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J Chem Phys, 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102
Olivucci, M., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, , Domcke W, Yarkony DR, Koppel H (eds) World Scientific, Singapore
Olivucci, M., Santoro, F., (2008) Angew Chem Int Ed, 47, p. 6322
Lami, A., Villani, G., (2007) Theor Chem Acc, 117, p. 755
Meyer, H.-D., Manthe, U., Cederbaum, L.S., (1990) Chem Phys Lett, 171, p. 97
Beck, H., Jäckle, A., Worth, G., Meyer, H.-D., (2000) Phys Rep, 324, p. 1
Raab, A., Worth, G., Meyer, H.-D., Cederbaum, L.S., (1999) J Chem Phys, 110, p. 936
Miller, W.H., (2001) J Phys Chem A, 105, p. 2942
Tully, J.C., (1990) J Chem Phys, 93, p. 1061
Granucci, G., Persico, M., Toniolo, A., (2001) J Chem Phys, 114, p. 10608
Frutos, L.M., Andruniów, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764
Ben-Nun, M., Quenneville, J., Martínez, T.J., (2000) J Phys Chem A, 104, p. 5161
Santoro, F., Petrongolo, C., Granucci, G., Persico, M., (2000) Chem Phys, 259, p. 193
(2000) Chem Phys, 261, p. 489
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 Int Ed, 44, p. 5118
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem Rev, 104, p. 1977
(2006) Nature, 441, pp. E8
Matsika, S., (2004) J Phys Chem A, 108, p. 7584
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J Phys Chem A, 110, p. 13238
Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471
Gustavsson, T., Sarkar, N., Banyasz, A., Markovitsi, D., Improta, R., (2007) Photochem Photobiol, 83, p. 595
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
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J Am Chem Soc, 128, p. 16312
Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J Phys Chem B, 112, p. 10769
Santoro F, Barone V, Lami A, Improta R, unpublished resultsMiertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
He, Y., Wu, C., Kong, W., (2004) J Phys Chem A, 108, p. 943
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem Phys Lett, 285, p. 337
Gaigeot, M.P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458
Gindensperger, E., Cederbaum, L.S., (2007) J Chem Phys, 127, p. 124107
Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J Phys Chem A, 110, p. 6185
Köppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J Chem Phys, 122, p. 154501
Burghardt, I., Hynes, J.T., (2006) J Phys Chem A, 110, p. 11411
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 062206
Adamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Enzerhof, M., Scuseria, G.E., (1999) J Chem Phys, 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J Chem Phys, 111, p. 2889
Levine, B.G., Ko, C., Quenneville, J., Martínez, T.J., (2006) Mol Phys, 104, p. 1039
Cordova, F., Joubert Doriol, L., Ipatov, A., Casida, M.E., Filippi, C., Vela, A., (2007) J Chem Phys, 127, p. 164111
Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys Rev Lett, 98, p. 023001
Werner, U., Mitric, R., Suzuki, T., Bonacic-Koutecký, V., (2008) Chem Phys, 349, p. 319
Barone, V., Cossi, M., Tomasi, J., (1997) J Chem Phys, 107, p. 3210
Kosloff, R., (1996) Dynamics of Molecules and Chemical Reactions, , Wyatt RE, Zhang JZH (eds) Marcel Dekker Inc., New York
Lanczos, C., (1950) Res Nat Bur Stand, 45, p. 225
Köppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069
Wang, C. H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York
Meyer, H. -D., Manthe, U., Cederbaum, L. S., (1990) Chem Phys Lett, 171, p. 97
Beck, H., J ckle, A., Worth, G., Meyer, H. -D., (2000) Phys Rep, 324, p. 1
Miller, W. H., (2001) J Phys Chem A, 105, p. 2942
Tully, J. C., (1990) J Chem Phys, 93, p. 1061
Frutos, L. M., Andruni w, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764
(2006) Nature, 441, pp. E8
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andr s, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Gaigeot, M. P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458
Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J Phys Chem A, 110, p. 6185
K ppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311
Levine, B. G., Ko, C., Quenneville, J., Mart nez, T. J., (2006) Mol Phys, 104, p. 1039
K ppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 2.584, 5-year impact factor Impact factor a 5 anni: 2.551
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-67449136102&partnerID=40&md5=a338682a09e4ec9eddd58ec640c1e091
Keywords Parole chiave: Non-Adiabatic Decay, Photoexcitation, Potential Energy Surfaces, Quantum Dynamics, Uracil,
Affiliations Affiliazioni:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR Via Moruzzi, 1, Pisa 56124, Italy
Dipartimento di Chimica and INSTM-Village, Università Federico II, via Cintia, Naples 80126, Italy
IBB-CNR, via Mezzocannone 16, Naples 80134, Italy
References Riferimenti:
Wang, C.H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Olivucci, M., Sinicropi, A., (2005) Computational Photochemistry, 16. , Olivucci M (ed) Computational photochemistry Elsevier, Amsterdam
Dreuw, A., Head-Gordon, M., (2005) Chem Rev, 105, p. 4009
Andersson, K., Roos, B.O., Yarkony, D.R., (1995) Modern Electronic Structure Theory, 1, p. 55. , World Scientific, New York
Barone, V., Improta, R., Rega, N., (2008) Acc Chem Res, 41, p. 605
Improta, R., Barone, V., Santoro, F., (2007) Angew Chem Int Ed, 46, p. 405
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J Chem Phys, 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J Chem Phys, 126, p. 184102
Olivucci, M., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, , Domcke W, Yarkony DR, Koppel H (eds) World Scientific, Singapore
Olivucci, M., Santoro, F., (2008) Angew Chem Int Ed, 47, p. 6322
Lami, A., Villani, G., (2007) Theor Chem Acc, 117, p. 755
Meyer, H.-D., Manthe, U., Cederbaum, L.S., (1990) Chem Phys Lett, 171, p. 97
Beck, H., Jäckle, A., Worth, G., Meyer, H.-D., (2000) Phys Rep, 324, p. 1
Raab, A., Worth, G., Meyer, H.-D., Cederbaum, L.S., (1999) J Chem Phys, 110, p. 936
Miller, W.H., (2001) J Phys Chem A, 105, p. 2942
Tully, J.C., (1990) J Chem Phys, 93, p. 1061
Granucci, G., Persico, M., Toniolo, A., (2001) J Chem Phys, 114, p. 10608
Frutos, L.M., Andruniów, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764
Ben-Nun, M., Quenneville, J., Martínez, T.J., (2000) J Phys Chem A, 104, p. 5161
Santoro, F., Petrongolo, C., Granucci, G., Persico, M., (2000) Chem Phys, 259, p. 193
(2000) Chem Phys, 261, p. 489
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 Int Ed, 44, p. 5118
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem Rev, 104, p. 1977
(2006) Nature, 441, pp. E8
Matsika, S., (2004) J Phys Chem A, 108, p. 7584
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J Phys Chem A, 110, p. 13238
Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471
Gustavsson, T., Sarkar, N., Banyasz, A., Markovitsi, D., Improta, R., (2007) Photochem Photobiol, 83, p. 595
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
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J Am Chem Soc, 128, p. 16312
Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J Phys Chem B, 112, p. 10769
Santoro F, Barone V, Lami A, Improta R, unpublished resultsMiertus, S., Scrocco, E., Tomasi, J., (1981) Chem Phys, 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
He, Y., Wu, C., Kong, W., (2004) J Phys Chem A, 108, p. 943
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem Phys Lett, 285, p. 337
Gaigeot, M.P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458
Gindensperger, E., Cederbaum, L.S., (2007) J Chem Phys, 127, p. 124107
Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J Phys Chem A, 110, p. 6185
Köppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J Chem Phys, 122, p. 154501
Burghardt, I., Hynes, J.T., (2006) J Phys Chem A, 110, p. 11411
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J Chem Phys, 123, p. 062206
Adamo, C., Barone, V., (1999) J Chem Phys, 110, p. 6158
Enzerhof, M., Scuseria, G.E., (1999) J Chem Phys, 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J Chem Phys, 111, p. 2889
Levine, B.G., Ko, C., Quenneville, J., Martínez, T.J., (2006) Mol Phys, 104, p. 1039
Cordova, F., Joubert Doriol, L., Ipatov, A., Casida, M.E., Filippi, C., Vela, A., (2007) J Chem Phys, 127, p. 164111
Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys Rev Lett, 98, p. 023001
Werner, U., Mitric, R., Suzuki, T., Bonacic-Koutecký, V., (2008) Chem Phys, 349, p. 319
Barone, V., Cossi, M., Tomasi, J., (1997) J Chem Phys, 107, p. 3210
Kosloff, R., (1996) Dynamics of Molecules and Chemical Reactions, , Wyatt RE, Zhang JZH (eds) Marcel Dekker Inc., New York
Lanczos, C., (1950) Res Nat Bur Stand, 45, p. 225
Köppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069
Wang, C. H., (1985) Spectroscopy of Condensed Media, , Academic Press New Yor
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University New York
Meyer, H. -D., Manthe, U., Cederbaum, L. S., (1990) Chem Phys Lett, 171, p. 97
Beck, H., J ckle, A., Worth, G., Meyer, H. -D., (2000) Phys Rep, 324, p. 1
Miller, W. H., (2001) J Phys Chem A, 105, p. 2942
Tully, J. C., (1990) J Chem Phys, 93, p. 1061
Frutos, L. M., Andruni w, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc Natl Acad Sci USA, 104, p. 7764
(2006) Nature, 441, pp. E8
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andr s, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J Phys Chem B, 110, p. 26471
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Natl Acad Sci USA, 104, p. 435
Gaigeot, M. P., Sprik, M., (2004) J Phys Chem B, 108, p. 7458
Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J Phys Chem A, 110, p. 6185
K ppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke W, Yarkony DR, Koppel H (eds) Chap 7. World Scientific Publishing, Singapore
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J Phy Chem, 99, p. 17311
Levine, B. G., Ko, C., Quenneville, J., Mart nez, T. J., (2006) Mol Phys, 104, p. 1039
K ppel, H., Schubert, B., (2006) Mol Phys, 104, p. 1069
Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
Uracil and its derivatives strongly absorb UV light but photodamage is hampered through effective non-adiabatic decay channels. As a first step towards a quantum dynamical (QD) study of the decay route of the photoexcited ππ*state to the underlying nπ*state, here we present our procedure to build a reliable reduced-dimensionality model of the decay process, and we discuss its theoretical foundation. We established the three most important nuclear coordinates for the decay process and we computed the S 1 and S 2 excited-state potential energy surfaces of Uracil and 5-fluoro-Uracil in acetonitrile and in water at TD-DFT level, describing the solvent in the frame of polarizable continuum model. Through a property-based diabatization we obtained the diabatic ππ*and nπ*states' energies and coupling and we fitted them to analytical functions of the nuclear coordinates. We show how these diabatic models can be utilized for QD simulations of the ππ* → nπ*decay. © 2009 Springer-Verlag.
Uracil and its derivatives strongly absorb UV light but photodamage is hampered through effective non-adiabatic decay channels. As a first step towards a quantum dynamical (QD) study of the decay route of the photoexcited ππ*state to the underlying nπ*state, here we present our procedure to build a reliable reduced-dimensionality model of the decay process, and we discuss its theoretical foundation. We established the three most important nuclear coordinates for the decay process and we computed the S 1 and S 2 excited-state potential energy surfaces of Uracil and 5-fluoro-Uracil in acetonitrile and in water at TD-DFT level, describing the solvent in the frame of polarizable continuum model. Through a property-based diabatization we obtained the diabatic ππ*and nπ*states' energies and coupling and we fitted them to analytical functions of the nuclear coordinates. We show how these diabatic models can be utilized for QD simulations of the ππ* → nπ*decay. © 2009 Springer-Verlag.
Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
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Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (219 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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 (196 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 (251 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
Mancini M, Vergara E, Salvatore G, Greco A, Troncone G, Affuso A, Liuzzi R, Salerno P, Scotto di Santolo M, Santoro M, Brunetti A, Salvatore M
* Morphological ultrasound microimaging of thyroid in living mice (440 visite)
Endocrinology (ISSN: 1945-7170, 0013-7227), 2009 Oct; 150(10): 4810-4815.
Impact Factor: 4.752
Dettagli Esporta in BibTeX Esporta in EndNote
Carlomagno C, Farella A, Bucci L, D'Armiento FP, Pesce G, Pepe S, Cannella L, Pacelli R, De Stefano A, Solla R, D'Armiento MR, De Placido S
* Neo-adjuvant treatment of rectal cancer with capecitabine and oxaliplatin in combination with radiotherapy: A phase II study (664 visite)
Annals Of Oncology (ISSN: 0923-7534), 2009 May; 20(5): 906-912.
Impact Factor: 5.647
Dettagli Esporta in BibTeX Esporta in EndNote
Storto G, Nicolai E, Salvatore M
* [18F]FDG-PET-CT for early monitoring of tumor response: When and why (325 visite)
Q J Nucl Med Mol Im (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2009 Apr; 53(2): 167-180.
Impact Factor: 1.724
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 (286 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
Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
* Effect of amino substitution on the excited state dynamics of uracil (294 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.
Impact Factor: 2.144
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 (242 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 (327 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (305 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (230 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
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 (248 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
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (240 visite)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
Dettagli Esporta in BibTeX Esporta in EndNote
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (316 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (286 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in EndNote
Cuocolo A, Acampa W, Varrone A, Salvatore M
* Highlights of the Annual Congress of the European Association of Nuclear Medicine, Istanbul, 2005: The incremental value of nuclear medicine for patient management and care (467 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2006 Mar; 33(3): 360-381.
Impact Factor: 4.041
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (327 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (201 visite)
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (336 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli Esporta in BibTeX Esporta in EndNote
d'Alesio V, Pacelli R, Durante M, Canale Cama G, Cella L, Gialanella G, Grossi G, Pugliese M, Punzo G, Sardi I, Scampoli P, Solla R, Salvatore M
* Lymph nodes in the irradiated field influence the yield of radiation-induced chromosomal aberrations in lymphocytes from breast cancer patients (283 visite)
Int J Radiat Oncol (ISSN: 0360-3016, 1879-355x, 1879-355xelectronic), 2003 Nov 1; 57(3): 732-738.
Impact Factor: 4.285
Dettagli Esporta in BibTeX Esporta in EndNote
Mainenti PP, Romano L, Contegiacomo A, Romano M, Casella V, Cuccuru A, Insabato L, Salvatore M
* Rare diffuse peritoneal malignant neoplasms: CT findings in two cases (219 visite)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2003 Nov; 28(6): 827-830.
Impact Factor: 0.996
Dettagli Esporta in BibTeX Esporta in EndNote
Vai a fine pagina Versione per copia e incolla facile Esporta tutto in BibTeX Esporta tutto in EndNote
Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F
* Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (176 visite)
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
Impact Factor: 5.389
Dettagli Esporta in BibTeX Esporta in EndNote
Liu Y, Cerezo J, Lin N, Zhao X, Improta R, Santoro F
* Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/ nπ∗decay of thymine (123 visite)
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
Dettagli Esporta in BibTeX Esporta in EndNote
Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (154 visite)
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
Dettagli Esporta in BibTeX Esporta in EndNote
Bonaccorso C, Grasso G, Musso N, Barresi V, Condorelli DF, La Mendola D, Rizzarelli E
* Water soluble glucose derivative of thiocarbohydrazone acts as ionophore with cytotoxic effects on tumor cells (212 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 1873-3344electronic), 2018; 182: 92-102.
Impact Factor: 3.317
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (165 visite)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.902
Dettagli Esporta in BibTeX Esporta in EndNote
Carbonniere P, Pouchan C, Improta R
* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (297 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
Impact Factor: 4.449
Dettagli Esporta in BibTeX Esporta in EndNote
D'Alterio C, Avallone A, Tatangelo F, Delrio P, Pecori B, Cella L, Pelella A, D'Armiento FP, Carlomagno C, Bianco F, Silvestro L, Pacelli R, Napolitano M, Iaffaioli RV, Scala S
* A prognostic model comprising pT stage, N status, and the chemokine receptors CXCR4 and CXCR7 powerfully predicts outcome in neoadjuvant resistant rectal cancer patients (325 visite)
Int J Cancer (ISSN: 0020-7136), 2014 Jul 15; 135(2): 379-390.
Impact Factor: 5.085
Dettagli Esporta in BibTeX Esporta in EndNote
Orditura M, Galizia G, Di Martino N, Ancona E, Castoro C, Pacelli R, Morgillo F, Rossetti S, Gambardella V, Farella A, Laterza MM, Ruol A, Fabozzi A, Napolitano V, Iovino F, Lieto E, Fei L, Conzo G, Ciardiello F, De Vita F
* Effect of preoperative chemoradiotherapy on outcome of patients with locally advanced esophagogastric junction adenocarcinoma-a pilot study (1818 visite)
Curr Oncol (ISSN: 1198-0052), 2014 Jun; 21(3): 125-133.
Impact Factor: 1.785
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Roviello GN, Musumeci D, Capasso D, Di Gaetano S, Costanzo M, Pedone C
* Synthesis and supramolecular assembly of 1, 3-bis(1 '-uracilyl)-2-propanone (336 visite)
Rsc Adv (ISSN: 2046-2069), 2014; 4(54): 28691-28698.
Impact Factor: 3.84
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 (262 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
Orditura M, Galizia G, Morgillo F, Martinelli E, Lieto E, Vitiello F, Di Martino N, Pacelli R, Renda A, Ciardiello F, De Vita F
* Complete Response To Preoperative Chemoradiation And Survival In Esophageal Cancer: A Pooled Analysis Of Three Single-Institution Phase Ii Trials (363 visite)
Diseases Of The Esophagus, 2012 Feb; 142(5): 130-136.
Impact Factor: 2.057
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 (276 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
Del Vecchio S, Zannetti A, Fonti R, Iommelli F, Pizzuti LM, Lettieri A, Salvatore M
* PET/CT in cancer research: From preclinical to clinical applications (552 visite)
Contrast Media Mol Imaging (ISSN: 1555-4309, 1555-4309linking), 2010 Jul; 5(4): 190-200.
Impact Factor: 4.02
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (219 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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 (196 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 (251 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
Mancini M, Vergara E, Salvatore G, Greco A, Troncone G, Affuso A, Liuzzi R, Salerno P, Scotto di Santolo M, Santoro M, Brunetti A, Salvatore M
* Morphological ultrasound microimaging of thyroid in living mice (440 visite)
Endocrinology (ISSN: 1945-7170, 0013-7227), 2009 Oct; 150(10): 4810-4815.
Impact Factor: 4.752
Dettagli Esporta in BibTeX Esporta in EndNote
Carlomagno C, Farella A, Bucci L, D'Armiento FP, Pesce G, Pepe S, Cannella L, Pacelli R, De Stefano A, Solla R, D'Armiento MR, De Placido S
* Neo-adjuvant treatment of rectal cancer with capecitabine and oxaliplatin in combination with radiotherapy: A phase II study (664 visite)
Annals Of Oncology (ISSN: 0923-7534), 2009 May; 20(5): 906-912.
Impact Factor: 5.647
Dettagli Esporta in BibTeX Esporta in EndNote
Storto G, Nicolai E, Salvatore M
* [18F]FDG-PET-CT for early monitoring of tumor response: When and why (325 visite)
Q J Nucl Med Mol Im (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2009 Apr; 53(2): 167-180.
Impact Factor: 1.724
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 (286 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
Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
* Effect of amino substitution on the excited state dynamics of uracil (294 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.
Impact Factor: 2.144
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 (242 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 (327 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (305 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (230 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
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 (248 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
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (240 visite)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
Dettagli Esporta in BibTeX Esporta in EndNote
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (316 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (286 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in EndNote
Cuocolo A, Acampa W, Varrone A, Salvatore M
* Highlights of the Annual Congress of the European Association of Nuclear Medicine, Istanbul, 2005: The incremental value of nuclear medicine for patient management and care (467 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2006 Mar; 33(3): 360-381.
Impact Factor: 4.041
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (327 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (201 visite)
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (336 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli Esporta in BibTeX Esporta in EndNote
d'Alesio V, Pacelli R, Durante M, Canale Cama G, Cella L, Gialanella G, Grossi G, Pugliese M, Punzo G, Sardi I, Scampoli P, Solla R, Salvatore M
* Lymph nodes in the irradiated field influence the yield of radiation-induced chromosomal aberrations in lymphocytes from breast cancer patients (283 visite)
Int J Radiat Oncol (ISSN: 0360-3016, 1879-355x, 1879-355xelectronic), 2003 Nov 1; 57(3): 732-738.
Impact Factor: 4.285
Dettagli Esporta in BibTeX Esporta in EndNote
Mainenti PP, Romano L, Contegiacomo A, Romano M, Casella V, Cuccuru A, Insabato L, Salvatore M
* Rare diffuse peritoneal malignant neoplasms: CT findings in two cases (219 visite)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2003 Nov; 28(6): 827-830.
Impact Factor: 0.996
Dettagli Esporta in BibTeX Esporta in EndNote
35 Records (34 escludendo Abstract e Conferenze).
Impact factor totale: 117.246 (113.999 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 133.327 (130.284 escludendo Abstract e Conferenze).
Impact factor totale: 117.246 (113.999 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 133.327 (130.284 escludendo Abstract e Conferenze).
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