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.
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Paper type: Journal Article,
Impact factor: 5.16, 5-year impact factor: 4.95
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030644685&doi=10.1002%2fchem.201703237&partnerID=40&md5=c702cb561b050369dba9e3b92846995c
Keywords: 64-Pp, Dft Calculations, Photodimerization, Thymine, Aromatic Compounds, Charge Transfer, Excited States, Excitons, Charge Transfer State, Cyclobutane Pyrimidine Dimers, Electronic Excitation, Electronic Factors, Quantum Theory, Chemistry, Molecular Model, Thermodynamics, Ultraviolet Radiation,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica Industriale "T. Montanari", Universita di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy., Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, 80134, Napoli, Italy., TU Wien, Zentraler Informatikdienst, Wiedner Hauptstrasse 8-10, 1040, Wien, Austria., Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49331-1295, USA., LIDYL, CEA, CNRS, Universite Paris, Saclay, 91191, Gif-sur-Yvette, France.,
References:
Schreier, W.J., Gilch, P., Zinth, W., (2015) Ann. Rev. Phys. Chem., 66, pp. 497-51
Taylor, J.S., (1994) Acc. Chem. Res., 27, pp. 76-82
Markovitsi, D., (2016) Photochem. Photobiol., 92, pp. 45-51
Cadet, J., Grand, A., Douki, T., (2015) Top. Curr. Chem., 356, pp. 249-275
Schreier, W.J., Schrader, T.E., Koller, F.O., Gilch, P., Crespo-Hernández, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, pp. 625-629
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
Blancafort, L., Migani, A., (2007) J. Am. Chem. Soc., 129, p. 14540
Boggio-Pasqua, M., Groenhof, G., Schäfer, L.V., Grubmüller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, pp. 10996-10997
González-Ramírez, I., Roca-Sanjuán, D., Climent, T., Serrano-Pérez, J.J., Merchán, M., Serrano-Andrés, L., (2011) Theor. Chem. Acc., 128, pp. 705-711
Improta, R., (2012) J. Phys. Chem. B, 116, pp. 14261-14274
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Barbatti, M., (2014) ChemPhysChem, 15, pp. 3342-3354
Lee, W., Matsika, S., (2015) Phys. Chem. Chem. Phys., 17, pp. 9927-9935
Spata, V.A., Lee, W., Matsika, S., (2016) J. Phys. Chem. Lett., 7, pp. 976-984
Hariharan, M., McCullagh, M., Schatz, G.C., Lewis, F.D., (2010) J. Am. Chem. Soc., 132, pp. 12856-12858
Law, Y.K., Azadi, J., Crespo-Hernández, C.E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, pp. 3590-3600
McCullagh, M., Lewis, F., Markovitsi, D., Douki, T., Schatz, G.C., (2010) J. Phys. Chem. B, 114, pp. 5215-5221
Marguet, S., Markovitsi, D., (2005) J. Am. Chem. Soc., 127, pp. 5780-5781
Giussani, A., Serrano-Andres, L., Merchan, M., Roca-Sanjuan, D., Garavelli, M., (2013) J. Phys. Chem. B, 117, pp. 1999-2004
Yang, Z.B., Zhang, R.B., Eriksson, L.A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Vendrell-Criado, V., Rodríguez-Muñiz, G.M., Cuquerella, M.C., Lhiaubet-Vallet, V., Miranda, M.A., (2013) Angew. Chem. Int. Ed., 52, pp. 6476-6479
(2013) Angew. Chem., 125, pp. 6604-6607
Hariharan, M., Siegmund, K., Saurel, C., McCullagh, M., Schatz, G.C., Lewis, F.D., (2014) Photochem. Photobiol. Sci., 13, pp. 266-271
Mendieta-Moreno, J.I., Trabada, D.G., Mendieta, J., Lewis, J.P., Gómez-Puertas, P., Ortega, J., (2016) J. Phys. Chem. Lett., 7, pp. 4391-4397
Desnous, C., Babu, B.R., Moriou, C., Mayo, J.U.O., Favre, A., Wengel, J., Clivio, P., (2008) J. Am. Chem. Soc., 130, pp. 30-31
Banyasz, A., Martinez-Fernandez, L., Ketola, T., Muñoz-Losa, A., Esposito, L., Markovitsi, D., Improta, R., (2016) J. Phys. Chem. Lett., 7, pp. 2020-2023
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136, pp. 10838-10841
Martínez-Fernández, L., Improta, R., (2017) Photochem. Photobiol. Sci., 16, pp. 1277-1283
Banyasz, A., Esposito, L., Douki, T., Perron, M., Improta, R., Markovitsi, D., (2016) J. Phys. Chem. B, 120, pp. 4232-4242
Altoè, P., Stenta, M., Bottoni, A., Garavelli, M., (2007) Theor. Chem. Acc., 118, pp. 219-240
Mack, D.R., Chiu, T.K., Dickerson, R.E., (2001) J. Mol. Biol., 312, pp. 1037-1049
Chandrasekaran, R., Radha, A., Park, H.S., (1995) Acta Crystallogr. Sect. D, 51, pp. 1025-1035
Nogueira, J.J., Plasser, F., Gonzalez, L., (2017) Chem. Sci., 8, pp. 5682-5691
Pilles, B.M., Bucher, D.B., Liu, L., Gilch, P., Zinth, W., Schreier, W.J., (2014) Chem. Commun., 50, pp. 15623-15626
Improta, R., Barone, V., Scalmani, G., Frisch, M.J., (2006) J. Chem. Phys., 125, p. 054103
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Lavery, R., Zakrzewska, K., Beveridge, D., Bishop, T.C., Case, D.A., Cheatham, T., Dixit, S., Sponer, J., (2010) Nucleic Acids Res., 38, pp. 299-313
Pan, Z.Z., Hariharan, M., Arkin, J.D., Jalolov, A.S., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798
Law, Y.K., Forties, R.A., Liu, X., Poirier, M.G., Kohler, B., (2013) Photochem. Photobiol. Sci., 12, pp. 1431-1439
Vayá, I., Brazard, J., Huix-Rotllant, M., Thazhathveetil, A.K., Lewis, F.D., Gustavsson, T., Burghardt, I., Markovitsi, D., (2016) Chem. Eur. J., 22, pp. 4904-4914
Huix-Rotllant, M., Brazard, J., Improta, R., Burghardt, I., Markovitsi, D., (2015) J. Phys. Chem. Lett., 6, pp. 2247-2251
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., (2013) Chem. Eur. J., 19, pp. 3762-3774
(2011) Angew. Chem., 123, pp. 12222-12225
Jian, Y., Maximowitsch, E., Liu, D., Adhikari, S., Li, L., Domratcheva, T., (2017) Chem. Eur. J., 23, pp. 7526-7537
Vayá, I., Gustavsson, T., Douki, T., Berlin, Y., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 11366-11368
Rauer, C., Nogueira, J.J., Marquetand, P., González, L., (2016) J. Am. Chem. Soc., 138, pp. 15911-15916
Haiser, K., Fingerhut, B.P., Heil, K., Glas, A., Herzog, T.T., Pilles, B.M., Schreier, W.J., Carell, T., (2012) Angew. Chem. Int. Ed., 51, pp. 408-411
(2012) Angew. Chem., 124, pp. 421-424
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, pp. 117-129
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Revision, A., Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Wallingford, C.T., (2009)
Case, D.A., Darden, T.A., Cheatham, T.E., Simmerling, C.L., Wang, J., Duke, R.E., Luo, R., Kollman, P.A., (2012)
Aquilante, F., Autschbach, J., Carlson, R.K., Chibotaru, L.F., Delcey, M.G., De Vico, L., Fdez Galván, I., Lindh, R., (2016) J. Comput. Chem., 37, pp. 506-541
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 5.16, 5-year impact factor: 4.95
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030644685&doi=10.1002%2fchem.201703237&partnerID=40&md5=c702cb561b050369dba9e3b92846995c
Keywords: 64-Pp, Dft Calculations, Photodimerization, Thymine, Aromatic Compounds, Charge Transfer, Excited States, Excitons, Charge Transfer State, Cyclobutane Pyrimidine Dimers, Electronic Excitation, Electronic Factors, Quantum Theory, Chemistry, Molecular Model, Thermodynamics, Ultraviolet Radiation,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica Industriale "T. Montanari", Universita di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy., Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, 80134, Napoli, Italy., TU Wien, Zentraler Informatikdienst, Wiedner Hauptstrasse 8-10, 1040, Wien, Austria., Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49331-1295, USA., LIDYL, CEA, CNRS, Universite Paris, Saclay, 91191, Gif-sur-Yvette, France.,
References:
Schreier, W.J., Gilch, P., Zinth, W., (2015) Ann. Rev. Phys. Chem., 66, pp. 497-51
Taylor, J.S., (1994) Acc. Chem. Res., 27, pp. 76-82
Markovitsi, D., (2016) Photochem. Photobiol., 92, pp. 45-51
Cadet, J., Grand, A., Douki, T., (2015) Top. Curr. Chem., 356, pp. 249-275
Schreier, W.J., Schrader, T.E., Koller, F.O., Gilch, P., Crespo-Hernández, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, pp. 625-629
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
Blancafort, L., Migani, A., (2007) J. Am. Chem. Soc., 129, p. 14540
Boggio-Pasqua, M., Groenhof, G., Schäfer, L.V., Grubmüller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, pp. 10996-10997
González-Ramírez, I., Roca-Sanjuán, D., Climent, T., Serrano-Pérez, J.J., Merchán, M., Serrano-Andrés, L., (2011) Theor. Chem. Acc., 128, pp. 705-711
Improta, R., (2012) J. Phys. Chem. B, 116, pp. 14261-14274
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Barbatti, M., (2014) ChemPhysChem, 15, pp. 3342-3354
Lee, W., Matsika, S., (2015) Phys. Chem. Chem. Phys., 17, pp. 9927-9935
Spata, V.A., Lee, W., Matsika, S., (2016) J. Phys. Chem. Lett., 7, pp. 976-984
Hariharan, M., McCullagh, M., Schatz, G.C., Lewis, F.D., (2010) J. Am. Chem. Soc., 132, pp. 12856-12858
Law, Y.K., Azadi, J., Crespo-Hernández, C.E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, pp. 3590-3600
McCullagh, M., Lewis, F., Markovitsi, D., Douki, T., Schatz, G.C., (2010) J. Phys. Chem. B, 114, pp. 5215-5221
Marguet, S., Markovitsi, D., (2005) J. Am. Chem. Soc., 127, pp. 5780-5781
Giussani, A., Serrano-Andres, L., Merchan, M., Roca-Sanjuan, D., Garavelli, M., (2013) J. Phys. Chem. B, 117, pp. 1999-2004
Yang, Z.B., Zhang, R.B., Eriksson, L.A., (2011) Phys. Chem. Chem. Phys., 13, pp. 8961-8966
Vendrell-Criado, V., Rodríguez-Muñiz, G.M., Cuquerella, M.C., Lhiaubet-Vallet, V., Miranda, M.A., (2013) Angew. Chem. Int. Ed., 52, pp. 6476-6479
(2013) Angew. Chem., 125, pp. 6604-6607
Hariharan, M., Siegmund, K., Saurel, C., McCullagh, M., Schatz, G.C., Lewis, F.D., (2014) Photochem. Photobiol. Sci., 13, pp. 266-271
Mendieta-Moreno, J.I., Trabada, D.G., Mendieta, J., Lewis, J.P., Gómez-Puertas, P., Ortega, J., (2016) J. Phys. Chem. Lett., 7, pp. 4391-4397
Desnous, C., Babu, B.R., Moriou, C., Mayo, J.U.O., Favre, A., Wengel, J., Clivio, P., (2008) J. Am. Chem. Soc., 130, pp. 30-31
Banyasz, A., Martinez-Fernandez, L., Ketola, T., Muñoz-Losa, A., Esposito, L., Markovitsi, D., Improta, R., (2016) J. Phys. Chem. Lett., 7, pp. 2020-2023
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136, pp. 10838-10841
Martínez-Fernández, L., Improta, R., (2017) Photochem. Photobiol. Sci., 16, pp. 1277-1283
Banyasz, A., Esposito, L., Douki, T., Perron, M., Improta, R., Markovitsi, D., (2016) J. Phys. Chem. B, 120, pp. 4232-4242
Altoè, P., Stenta, M., Bottoni, A., Garavelli, M., (2007) Theor. Chem. Acc., 118, pp. 219-240
Mack, D.R., Chiu, T.K., Dickerson, R.E., (2001) J. Mol. Biol., 312, pp. 1037-1049
Chandrasekaran, R., Radha, A., Park, H.S., (1995) Acta Crystallogr. Sect. D, 51, pp. 1025-1035
Nogueira, J.J., Plasser, F., Gonzalez, L., (2017) Chem. Sci., 8, pp. 5682-5691
Pilles, B.M., Bucher, D.B., Liu, L., Gilch, P., Zinth, W., Schreier, W.J., (2014) Chem. Commun., 50, pp. 15623-15626
Improta, R., Barone, V., Scalmani, G., Frisch, M.J., (2006) J. Chem. Phys., 125, p. 054103
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Lavery, R., Zakrzewska, K., Beveridge, D., Bishop, T.C., Case, D.A., Cheatham, T., Dixit, S., Sponer, J., (2010) Nucleic Acids Res., 38, pp. 299-313
Pan, Z.Z., Hariharan, M., Arkin, J.D., Jalolov, A.S., McCullagh, M., Schatz, G.C., Lewis, F.D., (2011) J. Am. Chem. Soc., 133, pp. 20793-20798
Law, Y.K., Forties, R.A., Liu, X., Poirier, M.G., Kohler, B., (2013) Photochem. Photobiol. Sci., 12, pp. 1431-1439
Vayá, I., Brazard, J., Huix-Rotllant, M., Thazhathveetil, A.K., Lewis, F.D., Gustavsson, T., Burghardt, I., Markovitsi, D., (2016) Chem. Eur. J., 22, pp. 4904-4914
Huix-Rotllant, M., Brazard, J., Improta, R., Burghardt, I., Markovitsi, D., (2015) J. Phys. Chem. Lett., 6, pp. 2247-2251
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., (2013) Chem. Eur. J., 19, pp. 3762-3774
(2011) Angew. Chem., 123, pp. 12222-12225
Jian, Y., Maximowitsch, E., Liu, D., Adhikari, S., Li, L., Domratcheva, T., (2017) Chem. Eur. J., 23, pp. 7526-7537
Vayá, I., Gustavsson, T., Douki, T., Berlin, Y., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 11366-11368
Rauer, C., Nogueira, J.J., Marquetand, P., González, L., (2016) J. Am. Chem. Soc., 138, pp. 15911-15916
Haiser, K., Fingerhut, B.P., Heil, K., Glas, A., Herzog, T.T., Pilles, B.M., Schreier, W.J., Carell, T., (2012) Angew. Chem. Int. Ed., 51, pp. 408-411
(2012) Angew. Chem., 124, pp. 421-424
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, pp. 117-129
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Revision, A., Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Wallingford, C.T., (2009)
Case, D.A., Darden, T.A., Cheatham, T.E., Simmerling, C.L., Wang, J., Duke, R.E., Luo, R., Kollman, P.A., (2012)
Aquilante, F., Autschbach, J., Carlson, R.K., Chibotaru, L.F., Delcey, M.G., De Vico, L., Fdez Galván, I., Lindh, R., (2016) J. Comput. Chem., 37, pp. 506-541
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex
The T–T photodimerization paths leading to the formation of cyclobutane pyrimidine dimer (CPD) and 6–4 pyrimidine pyrimidone (64-PP), the two main DNA photolesions, have been resolved for a T–T step in a DNA duplex by two complementary state-of-the-art quantum mechanical approaches: QM(CASPT2//CASSCF)/MM and TD-DFT/PCM. Based on the analysis of several different representative structures, we define a new-ensemble of cooperating geometrical and electronic factors (besides the distance between the reacting bonds) ruling T–T photodimerization in DNA. CPD is formed by a barrierless path on an exciton state delocalized over the two bases. Large interbase stacking and shift values, together with a small pseudorotation phase angle for T at the 3′-end, favor this reaction. The oxetane intermediate, leading to a 64-PP adduct, is formed on a singlet T→T charge-transfer state and is favored by a large interbase angle and slide values. A small energy barrier (<0.3 eV) is associated to this path, likely contributing to the smaller quantum yield observed for this process. Eventually, a clear directionality is always shown by the electronic excitation characterizing the singlet photoactive state driving the photodimerization process: an exciton that is more localized on T3 and a 5′-T→3′-T charge transfer for CPD and oxetane formation, respectively, thus calling for specific electronic constraints. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
The T–T photodimerization paths leading to the formation of cyclobutane pyrimidine dimer (CPD) and 6–4 pyrimidine pyrimidone (64-PP), the two main DNA photolesions, have been resolved for a T–T step in a DNA duplex by two complementary state-of-the-art quantum mechanical approaches: QM(CASPT2//CASSCF)/MM and TD-DFT/PCM. Based on the analysis of several different representative structures, we define a new-ensemble of cooperating geometrical and electronic factors (besides the distance between the reacting bonds) ruling T–T photodimerization in DNA. CPD is formed by a barrierless path on an exciton state delocalized over the two bases. Large interbase stacking and shift values, together with a small pseudorotation phase angle for T at the 3′-end, favor this reaction. The oxetane intermediate, leading to a 64-PP adduct, is formed on a singlet T→T charge-transfer state and is favored by a large interbase angle and slide values. A small energy barrier (<0.3 eV) is associated to this path, likely contributing to the smaller quantum yield observed for this process. Eventually, a clear directionality is always shown by the electronic excitation characterizing the singlet photoactive state driving the photodimerization process: an exciton that is more localized on T3 and a 5′-T→3′-T charge transfer for CPD and oxetane formation, respectively, thus calling for specific electronic constraints. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex
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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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Santoro AM, Cunsolo A, D'Urso A, Sbardella D, Tundo GR, Ciaccio C, Coletta M, Diana D, Fattorusso R, Persico M, Di Dato A, Fattorusso C, Milardi D, Purrello R
* Cationic porphyrins are tunable gatekeepers of the 20S proteasome (679 views) (PDF 233 views)
Chem Sci (ISSN: 2041-6520, 2041-6520linking, 2041-6520print), 2016; 7(2): 1286-1297.
Impact Factor: 8.668
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (852 views)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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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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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (379 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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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 (354 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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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (351 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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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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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 (404 views)
Rsc Adv (ISSN: 2046-2069), 2014; 4(54): 28691-28698.
Impact Factor: 3.84
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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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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (428 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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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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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (377 views)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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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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Vitagliano L, Stanzione F, De Simone A, Esposito L
* Dynamics and Stability of Amyloid-Like Steric Zipper Assemblies with Hydrophobic Dry Interfaces (549 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1161-1171.
Impact Factor: 2.605
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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 (219 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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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
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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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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, 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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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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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (575 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Caridi A, Cufari A, Lovino R, Palumbo R, Tedesco I
* Influence of Yeast on Polyphenol Composition of Wine (243 views)
Food Technol Biotechnol (ISSN: 1330-9862), 2004 Jan; 42(1): 37-40.
Impact Factor: 0.475
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (385 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (280 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (418 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
Impact Factor: 2.425
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* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (13 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 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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Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (177 views)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
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Martinez-fernandez L, Improta R
* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (239 views)
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
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Diana D, Di Salvo C, Celentano V, De Rosa L, Romanelli A, Fattorusso R, D'Andrea LD
* Conformational stabilization of a beta-hairpin through a triazole-tryptophan interaction (364 views)
Org Biomol Chem (ISSN: 1477-0539electronic, 1477-0520linking), 2018 Jan 31; 16(5): 787-795.
Impact Factor: 3.451
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Martinez-fernandez L, Improta R
* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (341 views)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
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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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Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
* Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs (363 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.
Impact Factor: 5.16
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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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Santoro AM, Cunsolo A, D'Urso A, Sbardella D, Tundo GR, Ciaccio C, Coletta M, Diana D, Fattorusso R, Persico M, Di Dato A, Fattorusso C, Milardi D, Purrello R
* Cationic porphyrins are tunable gatekeepers of the 20S proteasome (679 views) (PDF 233 views)
Chem Sci (ISSN: 2041-6520, 2041-6520linking, 2041-6520print), 2016; 7(2): 1286-1297.
Impact Factor: 8.668
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (852 views)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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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
View Export to BibTeX Export to EndNote
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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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (379 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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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 (354 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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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (351 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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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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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 (404 views)
Rsc Adv (ISSN: 2046-2069), 2014; 4(54): 28691-28698.
Impact Factor: 3.84
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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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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (428 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
View Export to BibTeX Export to EndNote
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
View Export to BibTeX Export to 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 (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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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (377 views)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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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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Vitagliano L, Stanzione F, De Simone A, Esposito L
* Dynamics and Stability of Amyloid-Like Steric Zipper Assemblies with Hydrophobic Dry Interfaces (549 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1161-1171.
Impact Factor: 2.605
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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 (219 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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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
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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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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, 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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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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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (575 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Caridi A, Cufari A, Lovino R, Palumbo R, Tedesco I
* Influence of Yeast on Polyphenol Composition of Wine (243 views)
Food Technol Biotechnol (ISSN: 1330-9862), 2004 Jan; 42(1): 37-40.
Impact Factor: 0.475
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (385 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (280 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (418 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
Impact Factor: 2.425
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53 Records (53 excluding Abstracts).
Total impact factor: 302.613 (302.613 excluding Abstracts).
Total 5 year impact factor: 311.048 (311.048 excluding Abstracts).
Total impact factor: 302.613 (302.613 excluding Abstracts).
Total 5 year impact factor: 311.048 (311.048 excluding Abstracts).
620 views. Last view on Wednesday 22 March 2023, 14:49:54
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