Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (272 views visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.607, 5-year impact factor Impact factor a 5 anni: 3.702
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870975159&partnerID=40&md5=66f3a7972daddf06c1b7383394c03836
Keywords Parole chiave: Charge-Transfer Excited State, Cyclobutane Pyrimidine Dimers, Oxetanes, Photophysical, Photoproducts, Physical Effects, Polarizable Continuum Model, Quantum-Mechanical Study, Solvent Effects, Time-Dependent Dft, Aromatic Compounds, Charge Transfer, Continuum Mechanics, Density Functional Theory, Quantum Theory, Nucleotides, Drug Derivative, Thymine, Water, Article, Chemical Structure, Chemistry, Photochemistry, Molecular, Photochemical Processes, Time Factors,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, I-80134 Napoli, Italy
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Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U. S. A., 104, p. 435
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc., 124, p. 12958
Szymczak, J. J., Barbatti, M., Soo Hoo, J. T., Adkins, J. A., Windus, T. L., Nachtigallova, D., Lischka, A., (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
Aquino, A. J. A. I., Nachtigallova, D., Hobza, P., Truhlar, D. G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Avila Ferrer, F. J., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, p. 17007
Marcus, R. A., (1965) J. Chem. Phys., 43, p. 1261
Frisch, M. J., (2009) Gaussian 09, , Gaussian, Inc. Wallingford, CT
Levine, B. G., Ko, C., Quenneville, J., Martinez, T. J., (2006) Mol. Phys., 104, p. 1039
Churchill, C. D. M., Wetmore, S. D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383
Szalay, P. G., Watson, T., Perera, A., Lotrich, V. F., Bartlett, R. J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.607, 5-year impact factor Impact factor a 5 anni: 3.702
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870975159&partnerID=40&md5=66f3a7972daddf06c1b7383394c03836
Keywords Parole chiave: Charge-Transfer Excited State, Cyclobutane Pyrimidine Dimers, Oxetanes, Photophysical, Photoproducts, Physical Effects, Polarizable Continuum Model, Quantum-Mechanical Study, Solvent Effects, Time-Dependent Dft, Aromatic Compounds, Charge Transfer, Continuum Mechanics, Density Functional Theory, Quantum Theory, Nucleotides, Drug Derivative, Thymine, Water, Article, Chemical Structure, Chemistry, Photochemistry, Molecular, Photochemical Processes, Time Factors,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, I-80134 Napoli, Italy
References Riferimenti:
Cadet, J., Vigny, P., (1990) The Photochemistry of Nucleic Acids, , In
Morrison, H. Wiley: New Yor
Taylor, J.S., (1994) Acc. Chem. Res., 27, p. 76
Schreier, W.J., Schrader, T.E., Kohler, F.O., Gilch, P., Crespo-Hernandez, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, p. 625
Schreier, W.J., Kubon, J., Regner, N., Haiser, K., Schrader, T.E., Zinth, W., Clivio, P., Gilch, P., (2009) J. Am. Chem. Soc., 131, p. 5038
Marguet, S., Markovitsi, D., (2005) J. Am. Chem. Soc., 127, p. 5780
Hariharan, M., Lewis, F.D., (2008) J. Am. Chem. Soc., 130, p. 11870
Pan, Z., Chen, J., Schreier, W.J., Kohler, B., Lewis, F.D., (2012) J. Phys. Chem. B, 116, pp. 698-704
Pan, Z., Hariharan, M., Arkin, J.D., Jalilov, A.S., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798
Pan, Z., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Phys. Chem. Lett., 2, p. 1432
Douki, T., Court, M., Sauvaigo, S., Odin, F., Cadet, J., (2000) J. Biol. Chem., 275, p. 11678
Kwok, W.M., Ma, C., Phillips, D.L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139
Cuquerella, M.C., Lhiaubet-Vallet, V., Cadet, J., Miranda, M.A., (2012) Acc. Chem. Res., 45, pp. 1558-1570
Bosca, F., Lhiaubet-Vallet, V., Cuquerella, M.C., Castell, J.V., Miranda, M.A., (2006) J. Am. Chem. Soc., 128, p. 63186319
Desnous, C., Babu, B.R., McIriou, C., Mayo, J.U.O., Favre, A., Wengel, J., Clivio, P., (2008) J. Am. Chem. Soc., 130, pp. 30-31
Santini, G.P.H., Pakleza, C., Auffinger, P., Moriou, C., Favre, A., Clivio, P., Cognet, J.A., (2007) J. Phys. Chem. B, 111, pp. 9400-9409
Ostrowski, T., Maurizot, J.-C., Adeline, M.-T., Fourrey, J.-L., Clivio, P., (2003) J. Org. Chem., 68, pp. 6502-6510
Lemaire, D., Ruzsicska, B.P., (1993) Photochem. Photobiol., 57, p. 755
Law, Y.K., Azadi, J., Crespo-Hernandez, C.E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, p. 3590
Johnson, A.T., Wiest, O., (2007) J. Phys. Chem. B, 111, p. 14398
Hariharan, M., McCullagh, M., Schatz, G.C., Lewis, F.D., (2010) J. Am. Chem. Soc., 132, p. 12856
McCullagh, M., Hariharan, M., Lewis, F.D., Markovitsi, D., Douki, T., Schatz, G.C., (2010) J. Phys. Chem. B, 114, pp. 5215-5221
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, pp. 11367-11374
Banyasz, A., Vaya, I., Changenet-Barret, P., Gustavsson, T., Douki, T., Markovitsi, D., (2011) J. Am. Chem. Soc., 133, pp. 5163-5165
Boggio-Pasqua, M., Groenhof, G., Schaefer, L.V., Grubmuller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, p. 10996
Blancafort, L., Migani, A., (2007) J. Am. Chem. Soc., 129, pp. 14540-14541
Serrano-Perez, J.J., Gonzalez-Ramirez, I., Coto, P.B., Merchan, M., Serrano-Andres, L., (2008) J. Phys. Chem. B, 112, p. 14096
Climent, T., Gonzalez-Ramirez, I., Gonzalez-Luque, R., Merchan, M., Serrano-Andres, L., (2010) J. Phys. Chem. Lett., 1, pp. 2072-2076
Du, Q., Zhao, H., Song, D., Liu, K., Su, H., (2012) J. Phys. Chem. B, 116, pp. 11117-11123
Zhang, R.B., Eriksson, L.A., (2006) J. Phys. Chem. B, 110, pp. 7556-7562
Yang, Z.B., Zhang, R.B., Eriksson, L.A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Varghese, A.J., Wang, S., (1967) Science, 156, p. 955
Banyasz, A., Douki, T., Improta, R., Gustavsson, T., Onidas, D., Vayá, I., Perron, M., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 14834-14845
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025
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, pp. 16312-16322
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Nat. Acad. Sci. U.S.A., 104, p. 435
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
Gonzalez-Vazquez, J., Gonzalez, 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
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Improta, R., (2006) Chem. Phys. Lett., 429, p. 551
Improta, R., Barone, V., Lami, A., Santoro, F., (2009) J. Phys. Chem. B, 113, p. 14491
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
Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Szymczak, J.J., Barbatti, M., Soo Hoo, J.T., Adkins, J.A., Windus, T.L., Nachtigallova, D., Lischka, A., (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
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Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
We here report a fully quantum mechanical study of the main photochemical and photophysical decay routes in aqueous solution of thymine deoxy-dinucleotide (TpT- and TpTNa) and of its analogue locked in C3-endo puckering, characterizing five different representative backbone conformers and discussing the chemical physical effects modulating the yield of the different photoproducts. Our approach is based on time-dependent DFT calculations, using the last generation M052X functional, whereas solvent effects are included by means of the polarizable continuum model. Especially when at least one of the sugars adopts C3-endo puckering, a barrierless path on the bright ππ* excitons leads to the S1/S0 crossing region corresponding to the formation of cyclobutane pyrimidine dimer. Charge transfer excited states involving the transfer of an electron from the 5′ Thy toward the 3′ Thy are involved in the formation of the oxetane intermediate in the path leading to 6-4 pyrimidine pyrimidinone adducts. A non-negligible energy barrier is associated with this latter pathway, which is possible only when one of the two nucleotides adopts C2-endo puckering. Monomer-like decay pathways, involving ππ* or nπ* excited states localized on a single base, are shown to be operative also for loosely stacked bases. © 2012 American Chemical Society.
We here report a fully quantum mechanical study of the main photochemical and photophysical decay routes in aqueous solution of thymine deoxy-dinucleotide (TpT- and TpTNa) and of its analogue locked in C3-endo puckering, characterizing five different representative backbone conformers and discussing the chemical physical effects modulating the yield of the different photoproducts. Our approach is based on time-dependent DFT calculations, using the last generation M052X functional, whereas solvent effects are included by means of the polarizable continuum model. Especially when at least one of the sugars adopts C3-endo puckering, a barrierless path on the bright ππ* excitons leads to the S1/S0 crossing region corresponding to the formation of cyclobutane pyrimidine dimer. Charge transfer excited states involving the transfer of an electron from the 5′ Thy toward the 3′ Thy are involved in the formation of the oxetane intermediate in the path leading to 6-4 pyrimidine pyrimidinone adducts. A non-negligible energy barrier is associated with this latter pathway, which is possible only when one of the two nucleotides adopts C2-endo puckering. Monomer-like decay pathways, involving ππ* or nπ* excited states localized on a single base, are shown to be operative also for loosely stacked bases. © 2012 American Chemical Society.
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
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 (292 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
Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (402 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
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 (284 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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 (232 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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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 (319 visite)
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 (363 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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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 (257 visite)
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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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
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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 (315 visite)
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, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (244 visite)
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, 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
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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 (294 visite)
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 (235 visite)
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 (366 visite)
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 (271 visite)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
Dettagli Esporta in BibTeX Esporta in EndNote
Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (207 visite)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (253 visite)
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 (395 visite)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (252 visite)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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20 Records (17 escludendo Abstract e Conferenze).
Impact factor totale: 121.094 (111.84 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 130.833 (121.605 escludendo Abstract e Conferenze).
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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 (292 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
Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (402 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
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 (284 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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 (232 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
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 (319 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
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, 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 (315 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in 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 (244 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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
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 (294 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
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 (235 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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 (366 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
Iozzi MF, Cossi M, Improta R, Rega N, Barone V
* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (271 visite)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
Dettagli Esporta in BibTeX Esporta in EndNote
Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (207 visite)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (253 visite)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
Dettagli Esporta in BibTeX Esporta in 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 (395 visite)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (252 visite)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
Dettagli Esporta in BibTeX Esporta in EndNote
20 Records (17 escludendo Abstract e Conferenze).
Impact factor totale: 121.094 (111.84 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 130.833 (121.605 escludendo Abstract e Conferenze).
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