Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (203 views)
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.427, 5-year impact factor: 4.193
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045514543&doi=10.1039%2fc7fd00195a&partnerID=40&md5=ff74ea06a0a9c0a2822725cdf70744f1
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture e Bioimmagini, Naples, 80136, Italy
LIDYL, CEA, CNRS, Université Paris-Saclay, Gif-sur-Yvette, F-91191, France
References:
Douki, T., (2013) Photochem. Photobiol. Sci., 12, pp. 1286-130
Taylor, J.S., (1994) Acc. Chem. Res., 27, pp. 76-82
Cadet, J., Vigny, P., The Photochemistry of Nucleic Acids (1990) Bioorganic Photochemistry, 1, pp. 1-272. , ed. H. Morrison, Wiley, New York
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-2019
Barbatti, M., Borin, A.C., Ullrich, S., (2015) Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, pp. 1-32. , ed. M. Barbatti, C. A. Borin and S. Ullrich, Springer International Publishing, Cham 10.1007/128-2014-569
Schreier, W.J., Gilch, P., Zinth, W., (2015) Annu. Rev. Phys. Chem., 66, pp. 497-519
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Giussani, A., Segarra-Martí, J., Roca-Sanjuán, D., Merchán, M., (2015) Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, 355, pp. 57-97. , ed. M. Barbatti, C. A. Borin and S. Ullrich, Springer International Publishing, Cham
Markovitsi, D., (2016) Photochem. Photobiol., 92, pp. 45-51
Serrano-Andrés, L., Merchán, M., (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Barbatti, M., Aquino, A.J.A., Szymczak, J.J., Nachtigallová, D., Hobza, P., Lischka, H., (2010) Proc. Natl. Acad. Sci. U. S. A., 107, pp. 21453-21458
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. E7
Kohler, B., (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Markovitsi, D., Gustavsson, T., Vaya, I., (2010) J. Phys. Chem. Lett., 1, pp. 3271-3276
Bucher, D.B., Schlueter, A., Carell, T., Zinth, W., (2014) Angew. Chem., Int. Ed., 53, pp. 11366-11369
Spata, V.A., Lee, W., Matsika, S., (2016) J. Phys. Chem. Lett., 7, pp. 976-984
Doorley, G.W., McGovern, D.A., George, M.W., Towrie, M., Parker, A.W., Kelly, J.M., Quinn, S.J., (2009) Angew. Chem., Int. Ed., 48, pp. 123-127
Stuhldreier, M.C., Temps, F., (2013) Faraday Discuss., 163, pp. 173-188
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernández, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U. S. A., 105, pp. 10285-10290
Vayá, I., Miannay, F.-A., Gustavsson, T., Markovitsi, D., (2010) ChemPhysChem, 11, pp. 987-989
Ma, C., Cheng, C.C.-W., Chan, C.T.-L., Chan, R.C.-T., Kwok, W.-M., (2015) Phys. Chem. Chem. Phys., 17, pp. 19045-19057
Martinez-Fernandez, L., Pepino, A.J., Segarra-Martí, J., Jovaisaite, J., Vayá, I., Nenov, A., Improta, R., (2017) J. Am. Chem. Soc., 139, pp. 7780-7791
Hare, P.M., Crespo-Hernández, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, pp. 435-440
Improta, R., Barone, V., (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Huix-Rotllant, M., Brazard, J., Improta, R., Burghardt, I., Markovitsi, D., (2015) J. Phys. Chem. Lett., 6, pp. 2247-2251
Vayá, I., Brazard, J., Huix-Rotllant, M., Thazhathveetil, A.K., Lewis, F.D., Gustavsson, T., Markovitsi, D., (2016) Chem.-Eur. J., 22, pp. 4904-4914
Conti, I., Nenov, A., Hofinger, S., Flavio Altavilla, S., Rivalta, I., Dumont, E., Garavelli, M., (2015) Phys. Chem. Chem. Phys., 17, pp. 7291-7302
Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Plasser, F., Aquino, A.J.A., Lischka, H., Nachtigallová, D., (2015) Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects, pp. 1-37. , ed. M. Barbatti, A. C. Borin and S. Ullrich, Springer International Publishing, Cham 10.1007/128-2013-517
Santoro, F., Barone, V., Improta, R., (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Doorley, G.W., Wojdyla, M., Watson, G.W., Towrie, M., Parker, A.W., Kelly, J.M., Quinn, S.J., (2013) J. Phys. Chem. Lett., 4, pp. 2739-2744
Bucher, D.B., Pilles, B.M., Carell, T., Zinth, W., (2014) Proc. Natl. Acad. Sci. U. S. A., 111, pp. 4369-4374
Zhang, Y., Dood, J., Beckstead, A.A., Li, X.B., Nguyen, K.V., Burrows, C.J., Kohler, B., (2014) Proc. Natl. Acad. Sci. U. S. A., 111, pp. 11612-11617
Pilles, B.M., Bucher, D.B., Liu, L.Z., Gilch, P., Zinth, W., Schreier, W.J., (2014) Chem. Commun., 50, pp. 15623-15626
Keane, P.M., Wojdyla, M., Doorley, G.W., Kelly, J.M., Parker, A.W., Clark, I.P., Quinn, S.J., (2014) Chem. Commun., 50, pp. 2990-2992
Zhang, Y., De La Harpe, K., Beckstead, A.A., Improta, R., Kohler, B., (2015) J. Am. Chem. Soc., 137, pp. 7059-7062
Zhang, Y., Li, X.-B., Fleming, A.M., Dood, J., Beckstead, A.A., Orendt, A.M., Kohler, B., (2016) J. Am. Chem. Soc., 138, pp. 7395-7401
Ts'O, P.O.P., (1974) Basic Principles in Nucleic Acid Chemistry, pp. 454-584. , ed. O. Ts o, Academic Press, New York
Steenken, S., (1992) Free Radical Res. Commun., 16, pp. 349-379
Steenken, S., (1989) Chem. Rev., 89, pp. 503-520
Kobayashi, K., (2010) J. Phys. Chem. B, 114, pp. 5600-5604
Close, D.M., (2013) J. Phys. Chem. A, 117, pp. 473-480
Ko, C., Hammes-Schiffer, S., (2013) J. Phys. Chem. Lett., 4, pp. 2540-2545
Sobolewski, A.L., Domcke, W., Hättig, C., (2005) Proc. Natl. Acad. Sci. U. S. A., 102, pp. 17903-17906
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, pp. 9031-9038
Gobbo, J.P., Saurí, V., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., Borin, A.C., (2012) J. Phys. Chem. B, 116, pp. 4089-4097
Sauri, V., Gobbo, J.P., Serrano-Pérez, J.J., Lundberg, M., Coto, P.B., Serrano-Andrés, L., Roca-Sanjuán, D., (2013) J. Chem. Theory Comput., 9, pp. 481-496
Francés-Monerris, A., Segarra-Martí, J., Merchán, M., Roca-Sanjuán, D., (2016) Theor. Chem. Acc., 135, p. 31
Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667
Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, pp. 8981-8989
Röttger, K., Marroux, H.J.B., Grubb, M.P., Coulter, P.M., Böhnke, H., Henderson, A.S., Roberts, G.M., (2015) Angew. Chem., Int. Ed., 54, pp. 14719-14722
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382
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
Banyasz, A., Esposito, L., Douki, T., Perron, M., Improta, R., Markovitsi, D., (2016) J. Phys. Chem. B, 120, pp. 4232-4242
Conti, I., Martinez Fernandez, L.C., Esposito, L., Hofinger, S., Nenov, A., Garavelli, M., Improta, R., (2017) Chem.-Eur. J., 23, pp. 15177-15188
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., (2013) Chem.-Eur. J., 19, pp. 3762-3774
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3093
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Heinemann, U., Alings, C., Bansal, M., (1992) EMBO J., 11, pp. 1931-1939
Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson, D.M., Kollman, P.A., (1995) J. Am. Chem. Soc., 117, pp. 5179-5197
Dapprich, S., Komáromi, I., Byun, K.S., Morokuma, K., Frisch, M.J., (1999) J. Mol. Struct.: THEOCHEM, 461, pp. 1-21
Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Gaussian, Inc., Wallingford, CT
Groenhof, G., Schäfer, L.V., Boggio-Pasqua, M., Goette, M., Grubmüller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, pp. 6812-6819
Huynh, M.H.V., Meyer, T.J., (2007) Chem. Rev., 107, pp. 5004-5064
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Meyer, H.-D., Gatti, F., Worth, G.A., (2009) Multidimensional Quantum Dynamics, pp. 17-30. , Wiley-VCH Verlag GmbH & Co. KGaA, 10.1002/9783527627400.ch3
Rauer, C., Nogueira, J.J., Marquetand, P., González, L., (2016) J. Am. Chem. Soc., 138, pp. 15911-15916
Menger, M.F.S.J., Caprasecca, S., Mennucci, B., (2017) J. Chem. Theory Comput., 13, pp. 3778-3786
Cerezo, J., Martínez-Fernández, L., Improta, R., Santoro, F., (2016) Theor. Chem. Acc., 135, p. 221
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.427, 5-year impact factor: 4.193
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045514543&doi=10.1039%2fc7fd00195a&partnerID=40&md5=ff74ea06a0a9c0a2822725cdf70744f1
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture e Bioimmagini, Naples, 80136, Italy
LIDYL, CEA, CNRS, Université Paris-Saclay, Gif-sur-Yvette, F-91191, France
References:
Douki, T., (2013) Photochem. Photobiol. Sci., 12, pp. 1286-130
Taylor, J.S., (1994) Acc. Chem. Res., 27, pp. 76-82
Cadet, J., Vigny, P., The Photochemistry of Nucleic Acids (1990) Bioorganic Photochemistry, 1, pp. 1-272. , ed. H. Morrison, Wiley, New York
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-2019
Barbatti, M., Borin, A.C., Ullrich, S., (2015) Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, pp. 1-32. , ed. M. Barbatti, C. A. Borin and S. Ullrich, Springer International Publishing, Cham 10.1007/128-2014-569
Schreier, W.J., Gilch, P., Zinth, W., (2015) Annu. Rev. Phys. Chem., 66, pp. 497-519
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Giussani, A., Segarra-Martí, J., Roca-Sanjuán, D., Merchán, M., (2015) Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents, 355, pp. 57-97. , ed. M. Barbatti, C. A. Borin and S. Ullrich, Springer International Publishing, Cham
Markovitsi, D., (2016) Photochem. Photobiol., 92, pp. 45-51
Serrano-Andrés, L., Merchán, M., (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Barbatti, M., Aquino, A.J.A., Szymczak, J.J., Nachtigallová, D., Hobza, P., Lischka, H., (2010) Proc. Natl. Acad. Sci. U. S. A., 107, pp. 21453-21458
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. E7
Kohler, B., (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Markovitsi, D., Gustavsson, T., Vaya, I., (2010) J. Phys. Chem. Lett., 1, pp. 3271-3276
Bucher, D.B., Schlueter, A., Carell, T., Zinth, W., (2014) Angew. Chem., Int. Ed., 53, pp. 11366-11369
Spata, V.A., Lee, W., Matsika, S., (2016) J. Phys. Chem. Lett., 7, pp. 976-984
Doorley, G.W., McGovern, D.A., George, M.W., Towrie, M., Parker, A.W., Kelly, J.M., Quinn, S.J., (2009) Angew. Chem., Int. Ed., 48, pp. 123-127
Stuhldreier, M.C., Temps, F., (2013) Faraday Discuss., 163, pp. 173-188
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernández, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U. S. A., 105, pp. 10285-10290
Vayá, I., Miannay, F.-A., Gustavsson, T., Markovitsi, D., (2010) ChemPhysChem, 11, pp. 987-989
Ma, C., Cheng, C.C.-W., Chan, C.T.-L., Chan, R.C.-T., Kwok, W.-M., (2015) Phys. Chem. Chem. Phys., 17, pp. 19045-19057
Martinez-Fernandez, L., Pepino, A.J., Segarra-Martí, J., Jovaisaite, J., Vayá, I., Nenov, A., Improta, R., (2017) J. Am. Chem. Soc., 139, pp. 7780-7791
Hare, P.M., Crespo-Hernández, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, pp. 435-440
Improta, R., Barone, V., (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Huix-Rotllant, M., Brazard, J., Improta, R., Burghardt, I., Markovitsi, D., (2015) J. Phys. Chem. Lett., 6, pp. 2247-2251
Vayá, I., Brazard, J., Huix-Rotllant, M., Thazhathveetil, A.K., Lewis, F.D., Gustavsson, T., Markovitsi, D., (2016) Chem.-Eur. J., 22, pp. 4904-4914
Conti, I., Nenov, A., Hofinger, S., Flavio Altavilla, S., Rivalta, I., Dumont, E., Garavelli, M., (2015) Phys. Chem. Chem. Phys., 17, pp. 7291-7302
Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Plasser, F., Aquino, A.J.A., Lischka, H., Nachtigallová, D., (2015) Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects, pp. 1-37. , ed. M. Barbatti, A. C. Borin and S. Ullrich, Springer International Publishing, Cham 10.1007/128-2013-517
Santoro, F., Barone, V., Improta, R., (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Doorley, G.W., Wojdyla, M., Watson, G.W., Towrie, M., Parker, A.W., Kelly, J.M., Quinn, S.J., (2013) J. Phys. Chem. Lett., 4, pp. 2739-2744
Bucher, D.B., Pilles, B.M., Carell, T., Zinth, W., (2014) Proc. Natl. Acad. Sci. U. S. A., 111, pp. 4369-4374
Zhang, Y., Dood, J., Beckstead, A.A., Li, X.B., Nguyen, K.V., Burrows, C.J., Kohler, B., (2014) Proc. Natl. Acad. Sci. U. S. A., 111, pp. 11612-11617
Pilles, B.M., Bucher, D.B., Liu, L.Z., Gilch, P., Zinth, W., Schreier, W.J., (2014) Chem. Commun., 50, pp. 15623-15626
Keane, P.M., Wojdyla, M., Doorley, G.W., Kelly, J.M., Parker, A.W., Clark, I.P., Quinn, S.J., (2014) Chem. Commun., 50, pp. 2990-2992
Zhang, Y., De La Harpe, K., Beckstead, A.A., Improta, R., Kohler, B., (2015) J. Am. Chem. Soc., 137, pp. 7059-7062
Zhang, Y., Li, X.-B., Fleming, A.M., Dood, J., Beckstead, A.A., Orendt, A.M., Kohler, B., (2016) J. Am. Chem. Soc., 138, pp. 7395-7401
Ts'O, P.O.P., (1974) Basic Principles in Nucleic Acid Chemistry, pp. 454-584. , ed. O. Ts o, Academic Press, New York
Steenken, S., (1992) Free Radical Res. Commun., 16, pp. 349-379
Steenken, S., (1989) Chem. Rev., 89, pp. 503-520
Kobayashi, K., (2010) J. Phys. Chem. B, 114, pp. 5600-5604
Close, D.M., (2013) J. Phys. Chem. A, 117, pp. 473-480
Ko, C., Hammes-Schiffer, S., (2013) J. Phys. Chem. Lett., 4, pp. 2540-2545
Sobolewski, A.L., Domcke, W., Hättig, C., (2005) Proc. Natl. Acad. Sci. U. S. A., 102, pp. 17903-17906
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, pp. 9031-9038
Gobbo, J.P., Saurí, V., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., Borin, A.C., (2012) J. Phys. Chem. B, 116, pp. 4089-4097
Sauri, V., Gobbo, J.P., Serrano-Pérez, J.J., Lundberg, M., Coto, P.B., Serrano-Andrés, L., Roca-Sanjuán, D., (2013) J. Chem. Theory Comput., 9, pp. 481-496
Francés-Monerris, A., Segarra-Martí, J., Merchán, M., Roca-Sanjuán, D., (2016) Theor. Chem. Acc., 135, p. 31
Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667
Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, pp. 8981-8989
Röttger, K., Marroux, H.J.B., Grubb, M.P., Coulter, P.M., Böhnke, H., Henderson, A.S., Roberts, G.M., (2015) Angew. Chem., Int. Ed., 54, pp. 14719-14722
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382
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
Banyasz, A., Esposito, L., Douki, T., Perron, M., Improta, R., Markovitsi, D., (2016) J. Phys. Chem. B, 120, pp. 4232-4242
Conti, I., Martinez Fernandez, L.C., Esposito, L., Hofinger, S., Nenov, A., Garavelli, M., Improta, R., (2017) Chem.-Eur. J., 23, pp. 15177-15188
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., (2013) Chem.-Eur. J., 19, pp. 3762-3774
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3093
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Heinemann, U., Alings, C., Bansal, M., (1992) EMBO J., 11, pp. 1931-1939
Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson, D.M., Kollman, P.A., (1995) J. Am. Chem. Soc., 117, pp. 5179-5197
Dapprich, S., Komáromi, I., Byun, K.S., Morokuma, K., Frisch, M.J., (1999) J. Mol. Struct.: THEOCHEM, 461, pp. 1-21
Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Gaussian, Inc., Wallingford, CT
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Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations
The energetics of the two main proton coupled electron transfer processes that could occur in DNA are determined by means of time dependent-DFT calculations, using the M052X functional and the polarizable continuum model to include solvent effect. This approach has been applied to fragments of GC and AT alternated duplexes containing up to 4 base pairs. In GC DNA, intra-strand G → C charge transfer (CT) can trigger inter-strand Proton Transfer (PT) involving the C anion, since the reaction is exothermic and the related energy barrier is <0.3 eV. In AT DNA, the minimum resulting from intra-strand A → T CT is not predicted to undergo inter-strand PT. These conclusions are in full agreement with the indication of time-resolved IR spectra. In both systems, inter-strand CT can be coupled to inter-strand PT, and the resulting minimum, reached after overcoming a moderate energy barrier (<0.4 eV), is close to a crossing region with the ground electronic state, providing a relatively fast non-radiative deactivation route. © 2018 The Royal Society of Chemistry.
The energetics of the two main proton coupled electron transfer processes that could occur in DNA are determined by means of time dependent-DFT calculations, using the M052X functional and the polarizable continuum model to include solvent effect. This approach has been applied to fragments of GC and AT alternated duplexes containing up to 4 base pairs. In GC DNA, intra-strand G → C charge transfer (CT) can trigger inter-strand Proton Transfer (PT) involving the C anion, since the reaction is exothermic and the related energy barrier is <0.3 eV. In AT DNA, the minimum resulting from intra-strand A → T CT is not predicted to undergo inter-strand PT. These conclusions are in full agreement with the indication of time-resolved IR spectra. In both systems, inter-strand CT can be coupled to inter-strand PT, and the resulting minimum, reached after overcoming a moderate energy barrier (<0.4 eV), is close to a crossing region with the ground electronic state, providing a relatively fast non-radiative deactivation route. © 2018 The Royal Society of Chemistry.
Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations
Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations
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Di Fiore A, De Luca V, Langella E, Nocentini A, Buonanno M, Monti SM, Supuran CT, Capasso C, De Simone G
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Improta R
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Barone V, Improta R, Rega N
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (387 views)
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Santoro F, Barone V, Improta R
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (244 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (609 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (481 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (447 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Pappalardo M, Milardi D, Grasso D, La Rosa C
* Steered molecular dynamics studies reveal different unfolding pathways of prions from mammalian and non-mammalian species (338 views)
New J Chem (ISSN: 1144-0546), 2007; 31(6): 901-905.
Impact Factor: 2.651
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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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Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (351 views)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (339 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Langella E, Improta R, Crescenzi O, Barone V
* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (627 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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Improta R, Barone V, Newton MD
* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (346 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (340 views)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (299 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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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 (497 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (382 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (325 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Impact Factor: 1.691
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Clemente F, De Lazzari C, Darowski M, Ferrari G, Mimmo R, Guaragno M, Tosti G
* Study of systolic pressure variation (SPV) in presence of mechanical ventilation (424 views)
Int J Artif Organs (ISSN: 0391-3988, 0391-3988print), 2002 Apr; 25(4): 313-320.
Impact Factor: 1.192
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De Lazzari C, Darowski M, Ferrari G, Clemente F, Guaragno M
* Energetic parameter changes with mechanical ventilation in conjunction with BVAD assistance (563 views)
J Med Eng Technol (ISSN: 0309-1902), 2002 Mar; 26(2): 63-70.
Impact Factor: 0.538
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Benzi C, Improta R, Scalmani G, Barone V
* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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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 (284 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Structure Of Copper(ii) Complexes With L-Leucyl-D-Phenylalanine Or L-Leucyl-L-Phenylalanine And Lcao-Scf-Mo Calculations On The Stabilization Of Copper(ii) Complexes Due To D-π Interaction With Aromatic Ring (371 views)
Dalton Trans, 1996; N/D: 3449-3453.
Impact Factor: 0
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* Biochemical, structural, and computational studies of a γ-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei (10 views)
Comput Struct Biotechnol J (ISSN: 2001-0370linking), 2022 Jul 27; 20: 4185-4194.
Impact Factor: 6.155
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Ciaco S, Gavvala K, Greiner V, Mazzoleni V, Didier P, Ruff M, Martinez-fernandez L, Improta R, Mély Y
* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (16 views)
Methods Appl Fluoresc (ISSN: 2050-6120linking), 2022 May 5; 10(3): N/D-N/D.
Impact Factor: 2.79
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Fedotov DA, Paul AC, Koch H, Santoro F, Coriani S, Improta R
* Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study (4 views)
Phys Chem Chem Phys (ISSN: 1463-9076linking), 2022 Feb 23; 24(8): 4987-5000.
Impact Factor: 3.676
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Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (6 views)
J Phys Chem Lett (ISSN: 1948-7185linking), 2022 Jan 13; 13(1): 251-257.
Impact Factor: 6.475
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Diaferia C, Rosa E, Balasco N, Sibillano T, Morelli G, Giannini C, Vitagliano L, Accardo A
* The introduction of a cysteine residue modulates the mechanical properties of aromatic-based solid aggregates and self-supporting hydrogels (22 views)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Oct 25; 27(60): 14886-14898.
Impact Factor: 5.236
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (43 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Martínez-fernández L, Esposito L, Improta R
* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (70 views)
Photochem Photobiol Sci (ISSN: 1474-905xlinking), 2020 Apr 15; 19(4): 436-444.
Impact Factor: 2.831
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Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
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Langella E, Alterio V, D'Ambrosio K, Cadoni R, Winum JY, Supuran CT, Monti SM, De Simone G, Di Fiore A
* Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity (243 views)
J Enzym Inhib Med Ch (ISSN: 1475-6366linking, 1475-6374electronic), 2019 Dec; 34(1): 1498-1505.
Impact Factor: 4.027
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Schmid M, Martinez-fernandez L, Markovitsi D, Santoro F, Hache F, Improta R, Changenet P
* Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations (327 views)
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Jul 18; 10(14): 4089-4094.
Impact Factor: 6.687
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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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Galli M, Vicidomini C, Rozin Kleiner AF, Vacca L, Cimolin V, Condoluci C, Stocchi F, De Pandis MF
* Peripheral neurostimulation breaks the shuffling steps patterns in Parkinsonian gait: a double blind randomized longitudinal study with Automated Mechanical Peripheral Stimulation (258 views)
Eur J Phys Rehabil Med (ISSN: 1973-9087linking), 2018 Dec; 54(6): 860-865.
Impact Factor: 1.827
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De Simone G, Langella E, Esposito D, Supuran CT, Monti SM, Winum JY, Alterio V
* Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations (251 views)
J Enzym Inhib Med Ch (ISSN: 1475-6366, 1475-6374electronic, 1475-6366linking), 2017 Dec; 32(1): 1002-1011.
Impact Factor: 3.638
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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 (785 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (381 views)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.902
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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 (358 views)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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Esposito R, Calvanese L, Cucciolito ME, D'Auria G, Falcigno L, Fiorini V, Pezzella P, Roviello G, Stagni S, Talarico G, Ruffo F
* Oxidative coupling of imino, amide platinum(II) complexes yields highly conjugated blue dimers (235 views)
Organometallics (ISSN: 0276-7333), 2017; 36(2): 384-390.
Impact Factor: 4.051
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Sholokh M, Improta R, Mori M, Sharma R, Kenfack C, Shin D, Voltz K, Stote RH, Zaporozhets OA, Botta M, Tor Y, Mely Y
* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (274 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2016 Jun 8; N/D: N/D-N/D.
Impact Factor: 11.994
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Gramanzini M, Gargiulo S, Zarone F, Megna R, Apicella A, Aversa R, Salvatore M, Mancini M, Sorrentino R, Brunetti A
* Combined microcomputed tomography, biomechanical and histomorphometric analysis of the peri-implant bone: a pilot study in minipig model (358 views) (PDF 84 views)
Dent Mater (ISSN: 0109-5641, 0109-5641linking), 2016 Jun; 32(6): 794-806.
Impact Factor: 4.07
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Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (204 views)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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Langella E, D'Ambrosio K, D'Ascenzio M, Carradori S, Monti SM, Supuran CT, De Simone G
* A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases (336 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 4; 22(1): 97-100.
Impact Factor: 5.317
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Zhang Y, De La Harpe K, Beckstead AA, Martínez-fernández L, Improta R, Kohler B
* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (368 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016; 7(6): 950-954.
Impact Factor: 9.353
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (1016 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 (495 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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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 (399 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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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 (475 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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Monti S, Palma G, Ragucci M, Mannelli L, Mancini M, Prinster A
* Optimization of tagged MRI for quantification of liver stiffness using computer simulated data (440 views) (PDF 192 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014 Oct 31; 9(10): e111852-e111852.
Impact Factor: 3.234
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Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (266 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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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 (379 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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Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (608 views)
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Impact Factor: 1.545
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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 (558 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 (293 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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Improta R, Vitagliano L, Esposito L
* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (271 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
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Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (431 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
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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 (306 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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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (417 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (482 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (499 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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Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
* Copper(II) complexes of rat amylin fragments (360 views)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
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Grasso GI, Arena G, Bellia F, Maccarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E
* Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates (554 views)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Sep 16; 17(34): 9448-9455.
Impact Factor: 5.925
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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (867 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Verardi R, Traaseth NJ, Shi L, Porcelli F, Monfregola L, De Luca S, Amodeo P, Veglia G, Scaloni A
* Probing membrane topology of the antimicrobial peptide distinctin by solid-state NMR spectroscopy in zwitterionic and charged lipid bilayers (489 views)
Bba-Gen Subjects (ISSN: 0005-2736, 0006-3002, 0925-4439), 2011 Jan; 1808(1): 34-40.
Impact Factor: 3.99
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Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (259 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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Gustavsson T, Banyasz A, Improta R, Markovitsi D
* Femtosecond fluorescence studies of DNA/RNA constituents (244 views)
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
Impact Factor: 0.895
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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 (379 views)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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Visco AM, Campo N, Vagliasindi LI, Tabbì G
* STUDY OF THE RADICAL SPECIES INDUCED BY ELECTRON-BEAM IRRADIATION IN VACUUM ON BIOMEDICAL UHMWPE (329 views)
International Journal Of Polymer Analysis And Characterization (ISSN: 1023-666x), 2010; 15(7): 424-437.
Impact Factor: 0.814
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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 (271 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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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (289 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
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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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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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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (474 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Barone V, Improta R, Rega N
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (387 views)
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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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 (291 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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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (244 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (609 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (481 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (447 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Pappalardo M, Milardi D, Grasso D, La Rosa C
* Steered molecular dynamics studies reveal different unfolding pathways of prions from mammalian and non-mammalian species (338 views)
New J Chem (ISSN: 1144-0546), 2007; 31(6): 901-905.
Impact Factor: 2.651
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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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Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (351 views)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (339 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Langella E, Improta R, Crescenzi O, Barone V
* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (627 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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Improta R, Barone V, Newton MD
* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (346 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (340 views)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (299 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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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 (497 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (382 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (325 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Impact Factor: 1.691
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Clemente F, De Lazzari C, Darowski M, Ferrari G, Mimmo R, Guaragno M, Tosti G
* Study of systolic pressure variation (SPV) in presence of mechanical ventilation (424 views)
Int J Artif Organs (ISSN: 0391-3988, 0391-3988print), 2002 Apr; 25(4): 313-320.
Impact Factor: 1.192
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De Lazzari C, Darowski M, Ferrari G, Clemente F, Guaragno M
* Energetic parameter changes with mechanical ventilation in conjunction with BVAD assistance (563 views)
J Med Eng Technol (ISSN: 0309-1902), 2002 Mar; 26(2): 63-70.
Impact Factor: 0.538
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Benzi C, Improta R, Scalmani G, Barone V
* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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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 (284 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Structure Of Copper(ii) Complexes With L-Leucyl-D-Phenylalanine Or L-Leucyl-L-Phenylalanine And Lcao-Scf-Mo Calculations On The Stabilization Of Copper(ii) Complexes Due To D-π Interaction With Aromatic Ring (371 views)
Dalton Trans, 1996; N/D: 3449-3453.
Impact Factor: 0
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79 Records (73 excluding Abstracts).
Total impact factor: 434.123 (416.408 excluding Abstracts).
Total 5 year impact factor: 474.095 (455.837 excluding Abstracts).
Total impact factor: 434.123 (416.408 excluding Abstracts).
Total 5 year impact factor: 474.095 (455.837 excluding Abstracts).
203 views. Last view on Wednesday 31 May 2023, 19:25:24
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