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 (219 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.216, 5-year impact factor: 1.212
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70349750272&partnerID=40&md5=a1d858e23847dda9345bc5f05059bde7
Keywords: Dna, Excited States, Polarizable Continuum Model, Td-Dft,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Istituto Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
References:
Olivucci, M., Sinicropi, A., Computational photochemistry (2005) Computational Photochemistry, 1. , Olivucci M. (Ed), Elsevier, Amsterda
Andersson, K., Roos, B.O., (1995) Modern Electronic Structure Theory, 1. , Yarkony D.R. (Ed), World Scientific, New York p. 55
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, p. 157
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., 46, p. 4005
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
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
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Balanay, M.P., Kim, D.H., (2008) Phys. Chem. Chem. Phys., 10, p. 5121
Munoz-Losa, A., Curutchet, C., Galvan, I.F., Mennucci, B., (2008) J. Chem. Phys., 129, p. 034104
Perpete, E.A., Lambert, C., Wathelet, V., Preat, J., Jacquemin, D., (2008) Spectrochim. Acta A, 68, p. 1326
Jacquemin, D., Perpete, E.A., Scuseria, G.E., Ciofini, I., Adamo, C., (2008) Chem. Phys. Lett., 465, p. 226
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Serrano-Perez, J.J., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) J. Phys. Chem. B, 111, p. 11880
Yoshikawa, A., Matsika, S., (2008) Chem. Phys., 347, p. 393
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, p. 9983
F. Santoro, R. Improta, V. Barone, Thoer. Chem. Acc. (2009) in press, doi:10.1007/s00214-009-0527-yHare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , Phys. Rev. Lett. (E) 78 (1997) 1396
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
M.J. Frisch et al. Gaussian Development, Version F.06, Gaussian, Inc., 2006Improta, R., Lami, A., Barone, V., Santoro, F., (2009) Int. J. Quantum Chem, , in press, doi:10.1002/QUA
Balanay, M. P., Kim, D. H., (2008) Phys. Chem. Chem. Phys., 10, p. 5121
Perpete, E. A., Lambert, C., Wathelet, V., Preat, J., Jacquemin, D., (2008) Spectrochim. Acta A, 68, p. 1326
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Serrano-Perez, J. J., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) J. Phys. Chem. B, 111, p. 11880
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , Phys. Rev. Lett. (E) 78 (1997) 1396
Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109
M. J. Frisch et al. Gaussian Development, Version F. 06, Gaussian, Inc., 2006Improta, R., Lami, A., Barone, V., Santoro, F., (2009) Int. J. Quantum Chem, , in press, doi: 10. 1002/QUA
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.216, 5-year impact factor: 1.212
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70349750272&partnerID=40&md5=a1d858e23847dda9345bc5f05059bde7
Keywords: Dna, Excited States, Polarizable Continuum Model, Td-Dft,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Istituto Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
References:
Olivucci, M., Sinicropi, A., Computational photochemistry (2005) Computational Photochemistry, 1. , Olivucci M. (Ed), Elsevier, Amsterda
Andersson, K., Roos, B.O., (1995) Modern Electronic Structure Theory, 1. , Yarkony D.R. (Ed), World Scientific, New York p. 55
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, p. 157
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., 46, p. 4005
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
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
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, p. 12843
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, p. 10769
Balanay, M.P., Kim, D.H., (2008) Phys. Chem. Chem. Phys., 10, p. 5121
Munoz-Losa, A., Curutchet, C., Galvan, I.F., Mennucci, B., (2008) J. Chem. Phys., 129, p. 034104
Perpete, E.A., Lambert, C., Wathelet, V., Preat, J., Jacquemin, D., (2008) Spectrochim. Acta A, 68, p. 1326
Jacquemin, D., Perpete, E.A., Scuseria, G.E., Ciofini, I., Adamo, C., (2008) Chem. Phys. Lett., 465, p. 226
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Serrano-Perez, J.J., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) J. Phys. Chem. B, 111, p. 11880
Yoshikawa, A., Matsika, S., (2008) Chem. Phys., 347, p. 393
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, p. 4907
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, p. 9983
F. Santoro, R. Improta, V. Barone, Thoer. Chem. Acc. (2009) in press, doi:10.1007/s00214-009-0527-yHare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , Phys. Rev. Lett. (E) 78 (1997) 1396
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
M.J. Frisch et al. Gaussian Development, Version F.06, Gaussian, Inc., 2006Improta, R., Lami, A., Barone, V., Santoro, F., (2009) Int. J. Quantum Chem, , in press, doi:10.1002/QUA
Balanay, M. P., Kim, D. H., (2008) Phys. Chem. Chem. Phys., 10, p. 5121
Perpete, E. A., Lambert, C., Wathelet, V., Preat, J., Jacquemin, D., (2008) Spectrochim. Acta A, 68, p. 1326
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
Serrano-Perez, J. J., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2007) J. Phys. Chem. B, 111, p. 11880
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , Phys. Rev. Lett. (E) 78 (1997) 1396
Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109
M. J. Frisch et al. Gaussian Development, Version F. 06, Gaussian, Inc., 2006Improta, R., Lami, A., Barone, V., Santoro, F., (2009) Int. J. Quantum Chem, , in press, doi: 10. 1002/QUA
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
The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-ωPBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a π → π* transition, with respect to the lowest energy dark excited state, with n → π* character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations. © 2009 Elsevier B.V. All rights reserved.
The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-ωPBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a π → π* transition, with respect to the lowest energy dark excited state, with n → π* character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations. © 2009 Elsevier B.V. All rights reserved.
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
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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
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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 (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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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 (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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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 (286 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (365 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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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 (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (178 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (268 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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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 (525 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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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 (469 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Iozzi MF, Cossi M, Improta R, Rega N, Barone V
* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (280 views)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
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Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (221 views)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
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Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (288 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (455 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (271 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 views)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
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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 (41 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
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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 (620 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (294 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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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 (178 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (388 views) (PDF 242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (211 views)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
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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 (588 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207linking), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (355 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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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 (441 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (405 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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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 (275 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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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 (304 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (305 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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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 (360 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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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 (394 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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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 (287 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (364 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (270 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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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 (350 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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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 (280 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (258 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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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 (270 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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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 (278 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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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 (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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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 (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
View Export to BibTeX Export to 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 (215 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
View Export to BibTeX Export to 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 (286 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
View Export to BibTeX Export to EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (365 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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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 (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
View Export to BibTeX Export to EndNote
Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (178 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
View Export to BibTeX Export to EndNote
Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
View Export to BibTeX Export to EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (268 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to 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 (525 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
View Export to BibTeX Export to 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 (469 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Iozzi MF, Cossi M, Improta R, Rega N, Barone V
* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (280 views)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
View Export to BibTeX Export to EndNote
Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (221 views)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
View Export to BibTeX Export to EndNote
Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (288 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
View Export to BibTeX Export to EndNote
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (455 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
View Export to BibTeX Export to EndNote
Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (271 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
View Export to BibTeX Export to EndNote
43 Records (40 excluding Abstracts).
Total impact factor: 214.413 (205.159 excluding Abstracts).
Total 5 year impact factor: 226.187 (216.959 excluding Abstracts).
Total impact factor: 214.413 (205.159 excluding Abstracts).
Total 5 year impact factor: 226.187 (216.959 excluding Abstracts).
219 views. Last view on Saturday 18 February 2023, 11:13:15
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