Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (348 views)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
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Paper type: Journal Article,
Impact factor: 2.902, 5-year impact factor: 2.581
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029509510&doi=10.1039%2fc7pp00105c&partnerID=40&md5=a1dc8e1d427f6661309163f026e02027
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy. lara.martfernandez@gmail.com.,
KTH Royal Institute of Technology, Stockholm, SE-10044, Sweden
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, Via Moruzzi 1, Pisa, I-56124, Italy
Department of Chemistry, Technical University of Denmark, Lyngby, DK-2800 Kgs., Denmark
LIDYL, CEA, CNRS, Université Paris Saclay, Gif-sur-Yvette, F-91191, France
References:
Daniell, M.D., Hill, J.S., (1991) Aust. N. Z. J. Surg., 61, pp. 340-34
Lipson, R.L., Baldes, E.J., (1960) Arch. Dermatol., 82, pp. 508-516
Kelly, J.F., Snell, M.E., (1976) J. Urol., 115, pp. 150-151
Hamblin, M.R., (2008) Advances in Photodynamic Therapy: Basic, Translational and Clinical, , M. R. Hamblin and Mroz, Artech House, Norwood
Krammer, B., Verwanger, T., (2016) Applied Photochemistry: When Light Meets Molecules, pp. 377-396. , G. Bergamini and S. Silvi, Springer International Publishing, Cham, 10.1007/978-3-319-31671-0-8
Dolmans, D.E.J.G.J., Fukumura, D., Jain, R.K., (2003) Nat. Rev. Cancer, 3, pp. 380-387
Allison, R.R., Downie, G.H., Cuenca, R., Hu, X.-H., Childs, C.J.H., Sibata, C.H., (2004) Photodiagn. Photodyn. Ther., 1, pp. 27-42
O'Connor, A.E., Gallagher, W.M., Byrne, A.T., (2009) Photochem. Photobiol., 85, pp. 1053-1074
Trigiante, G., Xu, Y.Z., (2015) Photodynamic Therapy: Fundamentals, Applications and Health Outcomes, , A. G. Hugo, Nova Science Publishers
Attard, N.R., Karran, P., (2012) Photochem. Photobiol. Sci., 11, pp. 62-68
Karran, P., Attard, N., (2008) Nat. Rev. Cancer, 8, pp. 24-36
O'Donovan, P., Perrett, C.M., Zhang, X., Montaner, B., Xu, Y.-Z., Harwood, C.A., McGregor, J.M., Karran, P., (2005) Science, 309, pp. 1871-1874
Reelfs, O., Karran, P., Young, A.R., (2012) Photochem. Photobiol. Sci., 11, pp. 148-154
Reelfs, O., Macpherson, P., Ren, X., Xu, Y.-Z., Karran, P., Young, A.R., (2011) Nucleic Acids Res., 39, pp. 9620-9632
Pridgeon, S.W., Heer, R., Taylor, G.A., Newell, D.R., O'Toole, K., Robinson, M., Xu, Y.Z., Boddy, A.V., (2011) Br. J. Cancer, 104, pp. 1869-1876
Gemenetzidis, E., Shavorskaya, O., Xu, Y.-Z., Trigiante, G., (2013) J. Dermatol. Treat., 24, pp. 209-214
Massey, A., Xu, Y.-Z., Karran, P., (2001) Curr. Biol., 11, pp. 1142-1146
Cui, G., Fang, W.-H., (2013) J. Chem. Phys., 138, p. 044315
Cui, G., Thiel, W., (2014) J. Phys. Chem. Lett., 5, pp. 2682-2687
Gobbo, J.P., Borin, A.C., (2013) J. Phys. Chem. A, 117, pp. 5589-5596
Harada, Y., Okabe, C., Kobayashi, T., Suzuki, T., Ichimura, T., Nishi, N., Xu, Y.-Z., (2010) J. Phys. Chem. Lett., 1, pp. 480-484
Harada, Y., Suzuki, T., Ichimura, T., Xu, Y.-Z., (2007) J. Phys. Chem. B, 111, pp. 5518-5524
Jiang, J., Zhang, T.-S., Xue, J.-D., Zheng, X., Cui, G., Fang, W.-H., (2015) J. Chem. Phys., 143, p. 175103
Mai, S., Marquetand, P., González, L., (2015) J. Phys. Chem. A, 119, pp. 9524-9533
Mai, S., Pollum, M., Martínez-Fernández, L., Dunn, N., Marquetand, P., Corral, I., Crespo-Hernández, C.E., González, L., (2016) Nat. Commun., 7, p. 13077
Martinez-Fernandez, L., Corral, I., Granucci, G., Persico, M., (2014) Chem. Sci., 5, pp. 1336-1347
Pollum, M., Crespo-Hernández, C.E., (2014) J. Chem. Phys., 140, p. 071101
Pollum, M., Jockusch, S., Crespo-Hernandez, C.E., (2015) Phys. Chem. Chem. Phys., 17, pp. 27851-27861
Pollum, M., Ortiz-Rodríguez, L.A., Jockusch, S., Crespo-Hernández, C.E., (2016) Photochem. Photobiol., 92, pp. 286-292
Reichardt, C., Crespo-Hernandez, C.E., (2010) Chem. Commun., 46, pp. 5963-5965
Reichardt, C., Guo, C., Crespo-Hernández, C.E., (2011) J. Phys. Chem. B, 115, pp. 3263-3270
Ruckenbauer, M., Mai, S., Marquetand, P., González, L., (2016) J. Chem. Phys., 144, p. 074303
Vendrell-Criado, V., Saez, J.A., Lhiaubet-Vallet, V., Cuquerella, M.C., Miranda, M.A., (2013) Photochem. Photobiol. Sci., 12, pp. 1460-1465
Xie, B.-B., Wang, Q., Guo, W.-W., Cui, G., (2017) Phys. Chem. Chem. Phys., 19, pp. 7689-7698
Zou, X., Dai, X., Liu, K., Zhao, H., Song, D., Su, H., (2014) J. Phys. Chem. B, 118, pp. 5864-5872
Bai, S., Barbatti, M., (2016) J. Phys. Chem. A, 120, pp. 6342-6350
Favre, A., (1990) Bioorganic Photochemistry: Photochemistry and the Nucleic Acids, , H. Morrison, Wiley, New York, NY
Harris, M.E., Christian, E.L., (2009) Methods Enzymol., 468, pp. 127-146
Favre, A., Fourrey, J.L., (1995) Acc. Chem. Res., 28, pp. 375-382
Hiley, S.L., Sood, V.D., Fan, J., Collins, R.A., (2002) EMBO J., 21, pp. 4691-4698
Favre, A., Saintomé, C., Fourrey, J.-L., Clivio, P., Laugâa, P., (1998) J. Photochem. Photobiol., B, 42, pp. 109-124
Salet, C., Bensasson, R.V., Favre, A., (1983) Photochem. Photobiol., 38, pp. 521-525
Milder, S.J., Kliger, D.S., (1985) J. Am. Chem. Soc., 107, pp. 7365-7373
Cooper, D.S., (2005) N. Engl. J. Med., 352, pp. 905-917
Masoud, M.S., El-Hamid, O.H.A., Zaki, Z.M., (1994) Transition Met. Chem., 19, pp. 21-24
Basinger, M.A., Casas, J.S., Jones, M.M., Weaver, A.D., Weinstein, N.H., (1981) J. Inorg. Nucl. Chem., 43, pp. 1419-1425
Ashwood, B., Jockusch, S., Crespo-Hernández, E.C., (2017) Molecules, 22, p. 379
Shukla, M.K., Leszczynski, J., (2004) J. Phys. Chem. A, 108, pp. 10367-10375
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Improta, R., Barone, V., (2015) Photoinduced Phenomena in Nucleic Acids i, 355, pp. 329-357. , M. Barbatti, A. C. Borin and S. Ullrich, Springer International Publishing, ch. 524
Buchner, F., Nakayama, A., Yamazaki, S., Ritze, H.-H., Lübcke, A., (2015) J. Am. Chem. Soc., 137, pp. 2931-2938
Santoro, F., Improta, R., Fahleson, T., Kauczor, J., Norman, P., Coriani, S., (2014) J. Phys. Chem. Lett., 5, pp. 1806-1811
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M.C., Markovitsi, D., Improta, R., (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Dunning, T.H., (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Gaussian Inc., Wallingford, CT
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, pp. 117-129
Cancès, E., Mennucci, B., (1998) J. Math. Chem., 23, pp. 309-326
Cammi, R., Frediani, L., Mennucci, B., Ruud, K., (2003) J. Chem. Phys., 119, pp. 5818-5827
Ferrighi, L., Frediani, L., Ruud, K., (2007) J. Phys. Chem. B, 111, pp. 8965-8973
Milne, B.F., Norman, P., (2015) J. Phys. Chem. A, 119, pp. 5368-5376
Frediani, L., Ågren, H., Ferrighi, L., Ruud, K., (2005) J. Chem. Phys., 123, p. 144117
He, Y., Wu, C., Kong, W., (2004) J. Phys. Chem. A, 108, pp. 943-949
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem. Phys. Lett., 285, pp. 337-345
Gustavsson, T., Bányász, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 607-619
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 16312-16322
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, pp. 51-57
Woon, D.E., Dunning, T.H., (1994) J. Chem. Phys., 100, pp. 2975-2988
Solheim, H., Ruud, K., Coriani, S., Norman, P., (2008) J. Chem. Phys., 128, p. 094103
Krykunov, M., Seth, M., Ziegler, T., Autschbach, J., (2007) J. Chem. Phys., 127, p. 244102
(2013), http://daltonprogram.org/, DALTON, a molecular electronic structure program, Release Dalton2013 and LSDalton2013,
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, pp. 17007-17012
Cerezo, J., Avila Ferrer, F.J., Prampolini, G., Santoro, F., (2015) J. Chem. Theor. Comput., 11, pp. 5810-5825
Pedersen, M.N., Hedegård, E.D., Olsen, J.M.H., Kauczor, J., Norman, P., Kongsted, J., (2014) J. Chem. Theor. Comput., 10, pp. 1164-1171
Rinkevicius, Z., Sandberg, J.A.R., Li, X., Linares, M., Norman, P., Ågren, H., (2016) J. Chem. Theor. Comput., 12, pp. 2661-2667
Igarashi-Yamamoto, N., Tajiri, A., Hatano, M., Shibuya, S., Ueda, T., (1981) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 656, pp. 1-15
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem. A, 113, pp. 12396-12403
Li, Q., Mennucci, B., Robb, M.A., Blancafort, L., Curutchet, C., (2015) J. Chem. Theor. Comput., 11, pp. 1674-1682
Lin, N., Solheim, H., Zhao, X., Santoro, F., Ruud, K., (2013) J. Chem. Theor. Comput., 9, pp. 1557-1567
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.902, 5-year impact factor: 2.581
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029509510&doi=10.1039%2fc7pp00105c&partnerID=40&md5=a1dc8e1d427f6661309163f026e02027
Keywords: Not available.
Affiliations:
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy. lara.martfernandez@gmail.com.,
KTH Royal Institute of Technology, Stockholm, SE-10044, Sweden
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, Via Moruzzi 1, Pisa, I-56124, Italy
Department of Chemistry, Technical University of Denmark, Lyngby, DK-2800 Kgs., Denmark
LIDYL, CEA, CNRS, Université Paris Saclay, Gif-sur-Yvette, F-91191, France
References:
Daniell, M.D., Hill, J.S., (1991) Aust. N. Z. J. Surg., 61, pp. 340-34
Lipson, R.L., Baldes, E.J., (1960) Arch. Dermatol., 82, pp. 508-516
Kelly, J.F., Snell, M.E., (1976) J. Urol., 115, pp. 150-151
Hamblin, M.R., (2008) Advances in Photodynamic Therapy: Basic, Translational and Clinical, , M. R. Hamblin and Mroz, Artech House, Norwood
Krammer, B., Verwanger, T., (2016) Applied Photochemistry: When Light Meets Molecules, pp. 377-396. , G. Bergamini and S. Silvi, Springer International Publishing, Cham, 10.1007/978-3-319-31671-0-8
Dolmans, D.E.J.G.J., Fukumura, D., Jain, R.K., (2003) Nat. Rev. Cancer, 3, pp. 380-387
Allison, R.R., Downie, G.H., Cuenca, R., Hu, X.-H., Childs, C.J.H., Sibata, C.H., (2004) Photodiagn. Photodyn. Ther., 1, pp. 27-42
O'Connor, A.E., Gallagher, W.M., Byrne, A.T., (2009) Photochem. Photobiol., 85, pp. 1053-1074
Trigiante, G., Xu, Y.Z., (2015) Photodynamic Therapy: Fundamentals, Applications and Health Outcomes, , A. G. Hugo, Nova Science Publishers
Attard, N.R., Karran, P., (2012) Photochem. Photobiol. Sci., 11, pp. 62-68
Karran, P., Attard, N., (2008) Nat. Rev. Cancer, 8, pp. 24-36
O'Donovan, P., Perrett, C.M., Zhang, X., Montaner, B., Xu, Y.-Z., Harwood, C.A., McGregor, J.M., Karran, P., (2005) Science, 309, pp. 1871-1874
Reelfs, O., Karran, P., Young, A.R., (2012) Photochem. Photobiol. Sci., 11, pp. 148-154
Reelfs, O., Macpherson, P., Ren, X., Xu, Y.-Z., Karran, P., Young, A.R., (2011) Nucleic Acids Res., 39, pp. 9620-9632
Pridgeon, S.W., Heer, R., Taylor, G.A., Newell, D.R., O'Toole, K., Robinson, M., Xu, Y.Z., Boddy, A.V., (2011) Br. J. Cancer, 104, pp. 1869-1876
Gemenetzidis, E., Shavorskaya, O., Xu, Y.-Z., Trigiante, G., (2013) J. Dermatol. Treat., 24, pp. 209-214
Massey, A., Xu, Y.-Z., Karran, P., (2001) Curr. Biol., 11, pp. 1142-1146
Cui, G., Fang, W.-H., (2013) J. Chem. Phys., 138, p. 044315
Cui, G., Thiel, W., (2014) J. Phys. Chem. Lett., 5, pp. 2682-2687
Gobbo, J.P., Borin, A.C., (2013) J. Phys. Chem. A, 117, pp. 5589-5596
Harada, Y., Okabe, C., Kobayashi, T., Suzuki, T., Ichimura, T., Nishi, N., Xu, Y.-Z., (2010) J. Phys. Chem. Lett., 1, pp. 480-484
Harada, Y., Suzuki, T., Ichimura, T., Xu, Y.-Z., (2007) J. Phys. Chem. B, 111, pp. 5518-5524
Jiang, J., Zhang, T.-S., Xue, J.-D., Zheng, X., Cui, G., Fang, W.-H., (2015) J. Chem. Phys., 143, p. 175103
Mai, S., Marquetand, P., González, L., (2015) J. Phys. Chem. A, 119, pp. 9524-9533
Mai, S., Pollum, M., Martínez-Fernández, L., Dunn, N., Marquetand, P., Corral, I., Crespo-Hernández, C.E., González, L., (2016) Nat. Commun., 7, p. 13077
Martinez-Fernandez, L., Corral, I., Granucci, G., Persico, M., (2014) Chem. Sci., 5, pp. 1336-1347
Pollum, M., Crespo-Hernández, C.E., (2014) J. Chem. Phys., 140, p. 071101
Pollum, M., Jockusch, S., Crespo-Hernandez, C.E., (2015) Phys. Chem. Chem. Phys., 17, pp. 27851-27861
Pollum, M., Ortiz-Rodríguez, L.A., Jockusch, S., Crespo-Hernández, C.E., (2016) Photochem. Photobiol., 92, pp. 286-292
Reichardt, C., Crespo-Hernandez, C.E., (2010) Chem. Commun., 46, pp. 5963-5965
Reichardt, C., Guo, C., Crespo-Hernández, C.E., (2011) J. Phys. Chem. B, 115, pp. 3263-3270
Ruckenbauer, M., Mai, S., Marquetand, P., González, L., (2016) J. Chem. Phys., 144, p. 074303
Vendrell-Criado, V., Saez, J.A., Lhiaubet-Vallet, V., Cuquerella, M.C., Miranda, M.A., (2013) Photochem. Photobiol. Sci., 12, pp. 1460-1465
Xie, B.-B., Wang, Q., Guo, W.-W., Cui, G., (2017) Phys. Chem. Chem. Phys., 19, pp. 7689-7698
Zou, X., Dai, X., Liu, K., Zhao, H., Song, D., Su, H., (2014) J. Phys. Chem. B, 118, pp. 5864-5872
Bai, S., Barbatti, M., (2016) J. Phys. Chem. A, 120, pp. 6342-6350
Favre, A., (1990) Bioorganic Photochemistry: Photochemistry and the Nucleic Acids, , H. Morrison, Wiley, New York, NY
Harris, M.E., Christian, E.L., (2009) Methods Enzymol., 468, pp. 127-146
Favre, A., Fourrey, J.L., (1995) Acc. Chem. Res., 28, pp. 375-382
Hiley, S.L., Sood, V.D., Fan, J., Collins, R.A., (2002) EMBO J., 21, pp. 4691-4698
Favre, A., Saintomé, C., Fourrey, J.-L., Clivio, P., Laugâa, P., (1998) J. Photochem. Photobiol., B, 42, pp. 109-124
Salet, C., Bensasson, R.V., Favre, A., (1983) Photochem. Photobiol., 38, pp. 521-525
Milder, S.J., Kliger, D.S., (1985) J. Am. Chem. Soc., 107, pp. 7365-7373
Cooper, D.S., (2005) N. Engl. J. Med., 352, pp. 905-917
Masoud, M.S., El-Hamid, O.H.A., Zaki, Z.M., (1994) Transition Met. Chem., 19, pp. 21-24
Basinger, M.A., Casas, J.S., Jones, M.M., Weaver, A.D., Weinstein, N.H., (1981) J. Inorg. Nucl. Chem., 43, pp. 1419-1425
Ashwood, B., Jockusch, S., Crespo-Hernández, E.C., (2017) Molecules, 22, p. 379
Shukla, M.K., Leszczynski, J., (2004) J. Phys. Chem. A, 108, pp. 10367-10375
Improta, R., Santoro, F., Blancafort, L., (2016) Chem. Rev., 116, pp. 3540-3593
Improta, R., Barone, V., (2015) Photoinduced Phenomena in Nucleic Acids i, 355, pp. 329-357. , M. Barbatti, A. C. Borin and S. Ullrich, Springer International Publishing, ch. 524
Buchner, F., Nakayama, A., Yamazaki, S., Ritze, H.-H., Lübcke, A., (2015) J. Am. Chem. Soc., 137, pp. 2931-2938
Santoro, F., Improta, R., Fahleson, T., Kauczor, J., Norman, P., Coriani, S., (2014) J. Phys. Chem. Lett., 5, pp. 1806-1811
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M.C., Markovitsi, D., Improta, R., (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Dunning, T.H., (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Gaussian Inc., Wallingford, CT
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, pp. 117-129
Cancès, E., Mennucci, B., (1998) J. Math. Chem., 23, pp. 309-326
Cammi, R., Frediani, L., Mennucci, B., Ruud, K., (2003) J. Chem. Phys., 119, pp. 5818-5827
Ferrighi, L., Frediani, L., Ruud, K., (2007) J. Phys. Chem. B, 111, pp. 8965-8973
Milne, B.F., Norman, P., (2015) J. Phys. Chem. A, 119, pp. 5368-5376
Frediani, L., Ågren, H., Ferrighi, L., Ruud, K., (2005) J. Chem. Phys., 123, p. 144117
He, Y., Wu, C., Kong, W., (2004) J. Phys. Chem. A, 108, pp. 943-949
Chahinian, M., Seba, H.B., Ancian, B., (1998) Chem. Phys. Lett., 285, pp. 337-345
Gustavsson, T., Bányász, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 607-619
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 16312-16322
Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, pp. 51-57
Woon, D.E., Dunning, T.H., (1994) J. Chem. Phys., 100, pp. 2975-2988
Solheim, H., Ruud, K., Coriani, S., Norman, P., (2008) J. Chem. Phys., 128, p. 094103
Krykunov, M., Seth, M., Ziegler, T., Autschbach, J., (2007) J. Chem. Phys., 127, p. 244102
(2013), http://daltonprogram.org/, DALTON, a molecular electronic structure program, Release Dalton2013 and LSDalton2013,
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13, pp. 17007-17012
Cerezo, J., Avila Ferrer, F.J., Prampolini, G., Santoro, F., (2015) J. Chem. Theor. Comput., 11, pp. 5810-5825
Pedersen, M.N., Hedegård, E.D., Olsen, J.M.H., Kauczor, J., Norman, P., Kongsted, J., (2014) J. Chem. Theor. Comput., 10, pp. 1164-1171
Rinkevicius, Z., Sandberg, J.A.R., Li, X., Linares, M., Norman, P., Ågren, H., (2016) J. Chem. Theor. Comput., 12, pp. 2661-2667
Igarashi-Yamamoto, N., Tajiri, A., Hatano, M., Shibuya, S., Ueda, T., (1981) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 656, pp. 1-15
Kistler, K.A., Matsika, S., (2009) J. Phys. Chem. A, 113, pp. 12396-12403
Li, Q., Mennucci, B., Robb, M.A., Blancafort, L., Curutchet, C., (2015) J. Chem. Theor. Comput., 11, pp. 1674-1682
Lin, N., Solheim, H., Zhao, X., Santoro, F., Ruud, K., (2013) J. Chem. Theor. Comput., 9, pp. 1557-1567
Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution
The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-dependent density functional theory level. Special attention has been paid to solvent effects, included by a mixed discrete/continuum model, and to determining how our results depend on the adopted DFT functional (CAM-B3LYP and B3LYP). Whereas including solvent effects does not dramatically impact the MCD and OPA spectra, though improving the agreement with the experimental spectra, the performances of CAM-B3LYP and B3LYP are remarkably different. CAM-B3LYP captures well the effect of thionation on the uracil excited states and provides spectra in good agreement with the experiments, whereas B3LYP shows some deficiency in describing 2-TU and 2,4-DTU spectra, despite being more accurate than CAM-B3LYP for 4-TU. © 2017 The Royal Society of Chemistry and Owner Societies.
The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-dependent density functional theory level. Special attention has been paid to solvent effects, included by a mixed discrete/continuum model, and to determining how our results depend on the adopted DFT functional (CAM-B3LYP and B3LYP). Whereas including solvent effects does not dramatically impact the MCD and OPA spectra, though improving the agreement with the experimental spectra, the performances of CAM-B3LYP and B3LYP are remarkably different. CAM-B3LYP captures well the effect of thionation on the uracil excited states and provides spectra in good agreement with the experiments, whereas B3LYP shows some deficiency in describing 2-TU and 2,4-DTU spectra, despite being more accurate than CAM-B3LYP for 4-TU. © 2017 The Royal Society of Chemistry and Owner Societies.
Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution
Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution
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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 (433 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 (386 views)
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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Takano A, Halldin C, Varrone A, Karlsson P, Sjoholm N, Stubbs JB, Schou M, Airaksinen AJ, Tauscher J, Gulyas B
* Biodistribution and radiation dosimetry of the norepinephrine transporter radioligand (S, S)-[18F]FMeNER-D2: A human whole-body PET study (357 views)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Mar; 35(3): 630-636.
Impact Factor: 4.532
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Merlino A, Verde C, Di Prisco G, Mazzarella L, Vergara A
* Reduction of ferric hemoglobin from Trematomus bernacchii in a partial bis-histidyl state produces a deoxy coordination even when encapsulated into the crystal phase (414 views)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
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Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (304 views)
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
Impact Factor: 2.436
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Mammana A, D'Urso A, Lauceri R, Purrello R
* Switching off and on the supramolecular chiral memory in porphyrin assemblies (329 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2007 Jul 4; 129(26): 8062-8063.
Impact Factor: 7.885
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (489 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (351 views)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Castiglione F, Rispo A, Cozzolino A, Camera L, D'Argenio G, Tortora R, Grassia R, Bucci C, Ciacci C
* Bowel sonography in adult celiac disease: Diagnostic accuracy and ultrasonographic features (307 views)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2007 Feb; 32(1): 73-77.
Impact Factor: 1.213
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (465 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 (337 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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Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (376 views)
New J Chem (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
Impact Factor: 2.651
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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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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 (798 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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Dalla Bona A, Formaggio F, Peggion C, Kaptein B, Broxterman Quirinus B, Galdiero S, Galdiero M, Vitiello M, Benedetti E, Toniolo C
* Synthesis, conformation, and bioactivity of novel analogues of the antiviral lipopeptide halovir (492 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 748-757.
Impact Factor: 1.801
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Seneca N, Gulyas B, Varrone A, Schou M, Airaksinen A, Tauscher J, Vandenhende F, Kielbasa W, Farde L, Innis R, Halldin C
* Atomoxetine occupies the norepinephrine transporter in a dose-dependent fashion: A PET study in nonhuman primate brain using (S, S)-[18F] FMeNER-D2 (431 views)
Psychopharmacology (ISSN: 0033-3158), 2006 Sep; 188(1): 119-127.
Impact Factor: 3.625
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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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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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Autiero M, Liuzzi R, Riccio P, Roberti G
* Determination of the concentration scaling law of the scattering coefficient of water solutions of intralipid at 832 nm by comparison between collimated detection measurements and Monte Carlo simulations (312 views)
Lasers Surg Med (ISSN: 0196-8092, 0196-8092print, 0196-8092linking), 2005 Jun; 36(5): 414-422.
Impact Factor: 2.249
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Russo M, Tedesco I, Iacomino G, Palumbo R, Galano G, Russo GL
* Dietary phytochemicals in chemoprevention of cancer (351 views)
Curr Med Chem (ISSN: 1568-0134), 2005; 5(1): 61-72.
Impact Factor: 3.715
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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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Pappalardo G, Impellizzeri G, Campagna T
* Copper(II) binding of prion protein's octarepeat model peptides (506 views)
Inorg Chim Acta (ISSN: 0020-1693), 2004; 357(1): 185-194.
Impact Factor: 1.554
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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 (466 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Arena G, Contino A, Longo E, Sgarlata C, Spoto G, Zito V
* Self-assembling, patterning and SPR imaging of a 1, 3 alternate bis(dipyridyl)calix[4] arene derivative - Cu2+ complex immobilized on to Au(111) surfaces (327 views)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2004; 10(16): 1812-1813.
Impact Factor: 3.997
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Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (349 views)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Peggion C, Formaggio F, Crisma M, Toniolo C, Jimenez AI, Cativiela C, Kaptein B, Broxterman QB, Saviano M, Benedetti E
* Folding of peptides characterized by c3Val, a highly constrained analogue of valine (429 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.
Impact Factor: 2.733
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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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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 (415 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 (530 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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Pappalardo G, Impellizzeri G, Bonomo RP, Campagna T, Grasso G, Saita MG
* Copper(II) and nickel(II) binding modes in a histidine-containing model dodecapeptide (331 views)
New J Chem (ISSN: 1144-0546), 2002; 26(5): 593-600.
Impact Factor: 2.06
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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 (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Lauceri R, Purrello R, Shetty SJ, Vicente MGH
* Interactions of anionic carboranylated porphyrins with DNA [3] (433 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2001 Jun 20; 123(24): 5835-5836.
Impact Factor: 6.079
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Bonomo RP, Imperllizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Copper(II) binding modes in the prion octapeptide PHGGGWGQ: A spectroscopic and voltammetric study (504 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
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Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (419 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Cook JA, Kim SY, Teague D, Krishna MC, Pacelli R, Mitchell JB, Vodovotz Y, Nims RW, Christodoulou D, Miles AM, Grisham MB, Wink DA
Convenient colorimetric and fluorometric assays for S-nitrosothiols (567 views)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic, 0003-2697linking), 1996 Jul 1; 238(2): 150-158.
Impact Factor: 2.017
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Bonomo RP, De Flora A, Rizzarelli E, Santoro AM, Tabbì G, Tonetti M
Copper(II) complexes encapsulated in human red blood cells (588 views)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1995 Sep; 59(4): 773-784.
Impact Factor: 1.342
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Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (484 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
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Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (396 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
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Fonti R, Latella G, Bises G, Magliocca F, Nobili F, Caprilli R, Sambuy Y
Human colonocytes in primary culture: a model to study epithelial growth, metabolism and differentiation (549 views)
International Journal Of Colorectal Disease (ISSN: 0179-1958, 0179-1958linking), 1994; 9(1): 13-22.
Impact Factor: 0.732
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Lakshmanan M, Reynolds JC, Del Vecchio S, Merino MJ, Norton JA, Robbins J
PELVIC RADIOIODINE UPTAKE IN A RECTAL WALL TERATOMA AFTER THYROIDECTOMY FOR PAPILLARY CARCINOMA (296 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1992 Oct; 33(10): 1848-1850.
Impact Factor: 3.491
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* 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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Segalina A, Aranda D, Green JA, Cristino V, Caramori S, Prampolini G, Pastore M, Santoro F
* How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach (10 views)
J Chem Theory Comput (ISSN: 1549-9618linking), 2022 Apr 4; N/D: N/D-N/D.
Impact Factor: 6
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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 (28 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (22 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
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Fedotov DA, Paul AC, Posocco P, Santoro F, Garavelli M, Koch H, Coriani S, Improta R
* Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods (2 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Mar 9; 17(3): 1638-1652.
Impact Factor: 5.011
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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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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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Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (375 views)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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Banyasz A, Martinez-fernandez L, Improta R, Ketola TM, Balty C, Markovitsi D
* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (286 views)
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.
Impact Factor: 3.454
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Banyasz A, Ketola T, Martinez-fernandez L, Improta R, Markovitsi D
* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (232 views)
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.
Impact Factor: 4.194
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Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (392 views)
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
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Martinez-fernandez L, Improta R
* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (173 views)
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
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Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D
* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (184 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.
Impact Factor: 14.357
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Tomasello MF, Nardon C, Lanza V, Di Natale G, Pettenuzzo N, Salmaso S, Milardi D, Caliceti P, Pappalardo G, Fregona D
* New comprehensive studies of a gold(III) Dithiocarbamate complex with proven anticancer properties: Aqueous dissolution with cyclodextrins, pharmacokinetics and upstream inhibition of the ubiquitin-proteasome pathway (618 views)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2017 Jun 19; 138: 115-127.
Impact Factor: 4.816
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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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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (208 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
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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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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 (350 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 (1010 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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Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (461 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (536 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
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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 (398 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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Di Fiore A, Alterio V, Monti SM, De Simone G, D’Ambrosio K
* Thermostable carbonic anhydrases in biotechnological applications (491 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(7): 15456-15480.
Impact Factor: 3.257
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Di Lelio I, Caccia S, Coppola M, Buonanno M, Di Prisco G, Varricchio P, Franzetti E, Corrado G, Monti SM, Rao R, Casartelli M, Pennacchio F
* A virulence factor encoded by a polydnavirus confers tolerance to transgenic tobacco plants against lepidopteran larvae, by impairing nutrient absorption (419 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014 Dec 1; 9(12): N/D-N/D.
Impact Factor: 3.234
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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 (378 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 (601 views)
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Impact Factor: 1.545
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Galdiero S, Falanga A, Vitiello M, Grieco P, Caraglia M, Morelli G, Galdiero M
* Exploitation of viral properties for intracellular delivery (509 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617linking), 2014 Jul; 20(7): 468-478.
Impact Factor: 1.546
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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 (543 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Zhang Y, Improta R, Kohler B
Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (254 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
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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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Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (520 views)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
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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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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 (361 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 (409 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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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 (414 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (305 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
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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 (479 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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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 (302 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 (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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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (833 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Monfregola L, Bugatti V, Amodeo P, De Luca S, Vittoria V
* Physical and Water Sorption Properties of Chemically Modified Pectin with an Environmentally Friendly Process (286 views)
Biomacromolecules (ISSN: 1525-7797), 2011 Jun; 12(6): 2311-2318.
Impact Factor: 5.479
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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 (488 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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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (268 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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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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Mainenti PP, Segreto S, Mancini M, Rispo A, Cozzolino I, Masone S, Rinaldi CR, Nardone G, Salvatore M
* Intestinal amyloidosis: two cases with different patterns of clinical and imaging presentation (386 views)
World J Gastroentero (ISSN: 2219-2840, 1007-9327, 1007-9327linking), 2010 May 28; 16(20): 2566-2570.
Impact Factor: 2.24
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Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (286 views)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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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 (320 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, 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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Randazzo R, Lauceri R, Mammana A, D'Urso A, Purrello R
* Interactions of Λ and Δ enantiomers of ruthenium(II) cationic complexes with achiral anionic porphyrins (363 views)
Chirality (ISSN: 0899-0042), 2009; 21(1): 92-96.
Impact Factor: 2.677
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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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Palumbo R, Brescia F, Capasso D, Sannino A, Sarti M, Capri M, Grassilli E, Scarfì MR
* Exposure to 900 MHz radiofrequency radiation induces caspase 3 activation in proliferating human lymphocytes (445 views)
Radiat Res (ISSN: 0033-7587), 2008 Sep; 170(3): 327-334.
Impact Factor: 3.043
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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 (433 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 (386 views)
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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Takano A, Halldin C, Varrone A, Karlsson P, Sjoholm N, Stubbs JB, Schou M, Airaksinen AJ, Tauscher J, Gulyas B
* Biodistribution and radiation dosimetry of the norepinephrine transporter radioligand (S, S)-[18F]FMeNER-D2: A human whole-body PET study (357 views)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Mar; 35(3): 630-636.
Impact Factor: 4.532
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Merlino A, Verde C, Di Prisco G, Mazzarella L, Vergara A
* Reduction of ferric hemoglobin from Trematomus bernacchii in a partial bis-histidyl state produces a deoxy coordination even when encapsulated into the crystal phase (414 views)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
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Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (304 views)
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
Impact Factor: 2.436
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Mammana A, D'Urso A, Lauceri R, Purrello R
* Switching off and on the supramolecular chiral memory in porphyrin assemblies (329 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2007 Jul 4; 129(26): 8062-8063.
Impact Factor: 7.885
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (489 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (243 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (351 views)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Castiglione F, Rispo A, Cozzolino A, Camera L, D'Argenio G, Tortora R, Grassia R, Bucci C, Ciacci C
* Bowel sonography in adult celiac disease: Diagnostic accuracy and ultrasonographic features (307 views)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2007 Feb; 32(1): 73-77.
Impact Factor: 1.213
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (465 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 (337 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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Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (376 views)
New J Chem (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
Impact Factor: 2.651
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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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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 (798 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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Dalla Bona A, Formaggio F, Peggion C, Kaptein B, Broxterman Quirinus B, Galdiero S, Galdiero M, Vitiello M, Benedetti E, Toniolo C
* Synthesis, conformation, and bioactivity of novel analogues of the antiviral lipopeptide halovir (492 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 748-757.
Impact Factor: 1.801
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Seneca N, Gulyas B, Varrone A, Schou M, Airaksinen A, Tauscher J, Vandenhende F, Kielbasa W, Farde L, Innis R, Halldin C
* Atomoxetine occupies the norepinephrine transporter in a dose-dependent fashion: A PET study in nonhuman primate brain using (S, S)-[18F] FMeNER-D2 (431 views)
Psychopharmacology (ISSN: 0033-3158), 2006 Sep; 188(1): 119-127.
Impact Factor: 3.625
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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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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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Autiero M, Liuzzi R, Riccio P, Roberti G
* Determination of the concentration scaling law of the scattering coefficient of water solutions of intralipid at 832 nm by comparison between collimated detection measurements and Monte Carlo simulations (312 views)
Lasers Surg Med (ISSN: 0196-8092, 0196-8092print, 0196-8092linking), 2005 Jun; 36(5): 414-422.
Impact Factor: 2.249
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Russo M, Tedesco I, Iacomino G, Palumbo R, Galano G, Russo GL
* Dietary phytochemicals in chemoprevention of cancer (351 views)
Curr Med Chem (ISSN: 1568-0134), 2005; 5(1): 61-72.
Impact Factor: 3.715
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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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Pappalardo G, Impellizzeri G, Campagna T
* Copper(II) binding of prion protein's octarepeat model peptides (506 views)
Inorg Chim Acta (ISSN: 0020-1693), 2004; 357(1): 185-194.
Impact Factor: 1.554
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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 (466 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Arena G, Contino A, Longo E, Sgarlata C, Spoto G, Zito V
* Self-assembling, patterning and SPR imaging of a 1, 3 alternate bis(dipyridyl)calix[4] arene derivative - Cu2+ complex immobilized on to Au(111) surfaces (327 views)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2004; 10(16): 1812-1813.
Impact Factor: 3.997
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Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (349 views)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Peggion C, Formaggio F, Crisma M, Toniolo C, Jimenez AI, Cativiela C, Kaptein B, Broxterman QB, Saviano M, Benedetti E
* Folding of peptides characterized by c3Val, a highly constrained analogue of valine (429 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.
Impact Factor: 2.733
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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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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 (415 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 (530 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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Pappalardo G, Impellizzeri G, Bonomo RP, Campagna T, Grasso G, Saita MG
* Copper(II) and nickel(II) binding modes in a histidine-containing model dodecapeptide (331 views)
New J Chem (ISSN: 1144-0546), 2002; 26(5): 593-600.
Impact Factor: 2.06
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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 (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Lauceri R, Purrello R, Shetty SJ, Vicente MGH
* Interactions of anionic carboranylated porphyrins with DNA [3] (433 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2001 Jun 20; 123(24): 5835-5836.
Impact Factor: 6.079
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Bonomo RP, Imperllizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Copper(II) binding modes in the prion octapeptide PHGGGWGQ: A spectroscopic and voltammetric study (504 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
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Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (419 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Cook JA, Kim SY, Teague D, Krishna MC, Pacelli R, Mitchell JB, Vodovotz Y, Nims RW, Christodoulou D, Miles AM, Grisham MB, Wink DA
Convenient colorimetric and fluorometric assays for S-nitrosothiols (567 views)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic, 0003-2697linking), 1996 Jul 1; 238(2): 150-158.
Impact Factor: 2.017
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Bonomo RP, De Flora A, Rizzarelli E, Santoro AM, Tabbì G, Tonetti M
Copper(II) complexes encapsulated in human red blood cells (588 views)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1995 Sep; 59(4): 773-784.
Impact Factor: 1.342
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Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (484 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
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Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (396 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
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Fonti R, Latella G, Bises G, Magliocca F, Nobili F, Caprilli R, Sambuy Y
Human colonocytes in primary culture: a model to study epithelial growth, metabolism and differentiation (549 views)
International Journal Of Colorectal Disease (ISSN: 0179-1958, 0179-1958linking), 1994; 9(1): 13-22.
Impact Factor: 0.732
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Lakshmanan M, Reynolds JC, Del Vecchio S, Merino MJ, Norton JA, Robbins J
PELVIC RADIOIODINE UPTAKE IN A RECTAL WALL TERATOMA AFTER THYROIDECTOMY FOR PAPILLARY CARCINOMA (296 views)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1992 Oct; 33(10): 1848-1850.
Impact Factor: 3.491
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108 Records (101 excluding Abstracts).
Total impact factor: 518.967 (495.991 excluding Abstracts).
Total 5 year impact factor: 553.76 (530.129 excluding Abstracts).
Total impact factor: 518.967 (495.991 excluding Abstracts).
Total 5 year impact factor: 553.76 (530.129 excluding Abstracts).
348 views. Last view on Friday 19 May 2023, 5:55:45
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