Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (266 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.471, 5-year impact factor: 4.581
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350412453&partnerID=40&md5=7df2c83eab6c0d14143b826e2befed58
Keywords: Acetonitrile, Density Functional Theory, Experiments, Laser Excitation, Potential Energy, Potential Energy Surfaces, Quantum Chemistry, Quantum Theory, Solvents, Vibrations (mechanical), Aqueous Solutions, Decay Channels, Decay Dynamics, Degrees Of Freedom, Dinger Equation, Dynamical Calculations, Experimental Evidence, Photoexcited Uracil, Picoseconds, Polar Solvents, Population Transfer, Quantum Dynamics, Quantum Mechanical, Solvent Effects, Theoretical Simulation, Time Dependent Density Functional Theory, Time-Dependent, Ultra-Fast, Decay (organic),
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Universita Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 11-56124 Pisa, Italy
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Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
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Nieber, H., Doltsinis, N.L., (2008) Chem. Phys., 347, pp. 405-412
Barbatti, M., Lischka, H., (2007) J. Phys. Chem. A, 111, p. 2852
Fabiano, E., Thiel, W., (2008) J. Phys. Chem. A, 112, p. 6859
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Villani, G., (2007) Chem. Phys., 336, p. 143
Villani, G., (2008) J. Chem. Phys., 128, p. 114306
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World Scientific Publishing Co.: Singapore, Chapter 17
Beck, H., Jackie, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Koppel, H., Domcke, W., Cederbaum, L., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke, W., Yarkony, D. R., Koppel, H., Eds.
Santoro, F., Improta, R., Barone, V., (2009) Tggor. Chem. Acc, 123, p. 273
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Wiley-VCH: Weinheim, Germany
Levine, B.G., Ko, C., Quenneville, J., Martinez, T., (2006) J. Mol. Phys., 2006, pp. 1039-1051
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Nordlund, T. M., (2007) Photochem. Photobiol., 83, pp. 625-636
Bittner, E. R., (2006) J. Chem. Phys., 125, p. 094909
Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andr s, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Climent, T., Gonz lez-Luque, R., Merch, M., Serrano- Andr s, L., (2007) Chem. Phys. Lett., 441, pp. 327-331
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, pp. 8500-8508
Hudock, H. R., Martinez, T., (2008) J. ChemPhysChem, 9, p. 2486
Merch n, M., Serrano-Andr s, L., Robb, M. A., Am, B. L., (2005) J. Chem. Soc., 127, pp. 1820-1825
Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, p. 9384
Frutos, L. M., Andruni w, T., Santoro, F., Ferr, N., Olivucci, M., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, p. 7764
Coe, J. D., Martinez, T., (2008) J. Mol. Phys., 106, pp. 537-545
Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J. Phys. Chem. A, 110, pp. 6185-6191
Peticolas, W. R., Rush III, T., (1995) J. Comput. Chem., 16, p. 1262
Fodor, S. P. A., Fava, R. P., Hays, T. R., Spiro, T. G., (1985) J. Am. Chem. Soc., 107, p. 1520
Levine, B. G., Ko, C., Quenneville, J., Martinez, T., (2006) J. Mol. Phys., 2006, pp. 1039-1051
Frisch, M. J., Tracks, G. W., Schlegel, H. B., (2007) Gaussian Development Version, , version F. 02
Gaigeot, M. P., Sprik, M., (2004) J. Phys. Chem. B, 108, p. 7458
Cadet, J., In, V. P., (1990) Bioorganic Photochemistry, 1, p. 1. , Morrison, H., Ed.
Rice, S. A., Zhao, M., (2000) Optical Control of Molecular Dynamics, , Wiley: New York
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.471, 5-year impact factor: 4.581
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350412453&partnerID=40&md5=7df2c83eab6c0d14143b826e2befed58
Keywords: Acetonitrile, Density Functional Theory, Experiments, Laser Excitation, Potential Energy, Potential Energy Surfaces, Quantum Chemistry, Quantum Theory, Solvents, Vibrations (mechanical), Aqueous Solutions, Decay Channels, Decay Dynamics, Degrees Of Freedom, Dinger Equation, Dynamical Calculations, Experimental Evidence, Photoexcited Uracil, Picoseconds, Polar Solvents, Population Transfer, Quantum Dynamics, Quantum Mechanical, Solvent Effects, Theoretical Simulation, Time Dependent Density Functional Theory, Time-Dependent, Ultra-Fast, Decay (organic),
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Universita Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 11-56124 Pisa, Italy
References:
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hemndez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
Nordlund, T.M., (2007) Photochem. Photobiol., 83, pp. 625-636
Bittner, E.R., (2006) J. Chem. Phys., 125, p. 094909
Domcke, W., Stock, G., (1997) Adv. Chem. Phys., 100, p. 1
Hare, P.M., Crespo-Hernandez, C., Kohler, B., (2007) Proc. Natl. Acad. Sci. USA, 104, p. 435
Busker, M., Nispel, M., Haber, T., Kleinermanns, K., Etinski, M., Fleig, T., (2008) ChemPhysChem, 9, pp. 1570-1577
Lorentzon, J., Fulscher, M.P., Roos, B.O., (1995) J. Am. Chem. Soc., 117, p. 9265
Matsika, S., (2004) J. Phys. Chem. A, 108, p. 7584
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelaez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Climent, T., González-Luque, R., Merchń, M., Serrano- Andrés, L., (2007) Chem. Phys. Lett., 441, pp. 327-331
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, pp. 12843-12847
Gustavsson, T., Banyasz, 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, p. 16312
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, pp. 8500-8508
Hudock, H.R., Martinez, T., (2008) J. ChemPhysChem, 9, p. 2486
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, p. 6818
Merchán, M., Serrano-Andrés, L., Robb, M.A., Am, B.L., (2005) J. Chem. Soc., 127, pp. 1820-1825
Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, p. 9384
Zechmann, G., Barbatti, M., (2008) J. Phys. Chem. A, 112, pp. 8273-8279
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, pp. 9983-9992
Yoshikawa, A., Matsika, S., (2008) Chem. Phys., 347, pp. 393-404
Ludwig, V., Coutinho, K., Canuto, S., (2007) Phys. Chem. Chem. Phys., 9, pp. 4907-4912
Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., D'Abramo, M., Aschi, M., (2006) Phys. Chem. Chem. Phys., 8, pp. 1385-1393
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, pp. 14320-14321
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, pp. 10769-10772
Serrano-Andres, L., Merchan, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci., 103, pp. 8691-8696
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, p. 5839
Frutos, L.M., Andruniów, T., Santoro, F., Ferré, N., Olivucci, M., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, p. 7764
Sinicropi, A., Martin, E., Ryazantsev, M., Helbing, J., Briand, J., Sharma, D., Léonard, J., Olivucci, M., (2008) Proc. Natl. Acad. Sci. USA, 105, p. 17642
Nieber, H., Doltsinis, N.L., (2008) Chem. Phys., 347, pp. 405-412
Barbatti, M., Lischka, H., (2007) J. Phys. Chem. A, 111, p. 2852
Fabiano, E., Thiel, W., (2008) J. Phys. Chem. A, 112, p. 6859
Lan, Z., Fabiano, E., Thiel, W., (2009) J. Phys. Chem. B, 113, p. 3548
Villani, G., (2005) Chem. Phys., 316, p. 1
Villani, G., (2006) Chem. Phys., 325, p. 389
Villani, G., (2007) Chem. Phys., 336, p. 143
Villani, G., (2008) J. Chem. Phys., 128, p. 114306
Lan, Z., Frutos, L.M., Sobolewsky, A.L., Domcke, W., (2008) Proc. Natl., Acad. Sci. U.S.A., 105, p. 12707
Olivucci, M., Lami, A., Santoro, F., (2005) Angew. Chem., Int. Ed., 44, p. 5118
Santoro, F., Lami, A., Olivucci, M., (2007) Theor. Chem. Acc., 117, p. 1061
Hahn, S., Stock, G., (2000) J. Phys. Chem. B, 104, p. 1146
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, pp. 4009-4037
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, pp. 2889-2899
Mieitus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Coe, J.D., Martinez, T., (2008) J. Mol. Phys., 106, pp. 537-545
Stock, G., Domcke, W., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 739. , Domcke, W., Yarkony, D. R., Koppel, H., Eds.
World Scientific Publishing Co.: Singapore, Chapter 17
Beck, H., Jackie, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Koppel, H., Domcke, W., Cederbaum, L., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 323. , Domcke, W., Yarkony, D. R., Koppel, H., Eds.
Santoro, F., Improta, R., Barone, V., (2009) Tggor. Chem. Acc, 123, p. 273
Gindensperger, E., Cederbaum, L.S., (2007) J. Chem. Phys., 127, p. 124107
Yarasi, S., Brost, P., Loppnow, G.R., (2007) J. Phys. Chem. A, 111, pp. 5130-5135
Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J. Phys. Chem. A, 110, pp. 6185-6191
Peticolas, W.R., Rush III, T., (1995) J. Comput. Chem., 16, p. 1262
Fodor, S.P.A., Fava, R.P., Hays, T.R., Spiro, T.G., (1985) J. Am. Chem. Soc., 107, p. 1520
Koppel, H., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, p. 175. , Domcke, W., Yarkony D. R., Koppel, H., Eds.
Woyvod, C., Domcke, W., Sobolewski, A.L., Werner, H.-J., (1994) J. Chem. Phys., 100, p. 1400
Raab, A., Worth, G.A., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 936
Puzari, P., Sarkar, B., Adhikari, S., (2006) J. Chem. Phys., 125, p. 194316
Burghardt, I., Hynes, J.T., (2006) J. Phys. Chem. A, 110, p. 11411
Laage, D., Burghardt, I., Hynes, T.J., Nonequilibrium Solvation, and Conical Intersections (2007) Continuum Solvation Models in Chemical Physics: Theory and Application, , Cammi, R., Mennucci, B., Eds.
Wiley-VCH: Weinheim, Germany
Levine, B.G., Ko, C., Quenneville, J., Martinez, T., (2006) J. Mol. Phys., 2006, pp. 1039-1051
Cordova, F., Joubert Doriol, L., Ipatov, A., Casida, M.E., Filippi, C., Vela, A., (2007) J. Chem. Phys., 127, p. 164111
Tapavicza, E., Tavernelli, I., Rothlisberger, U., (2007) Phys. Rev. Lett., 98, p. 023001
Werner, U., Mitric, R., Suzuki, T., Bonacic-Koutecký, V., (2008) Chem. Phys., 349, pp. 319-324
Frisch, M.J., Tracks, G.W., Schlegel, H.B., (2007) Gaussian Development Version, , version F.02
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Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
We present the first fully quantum-mechanical dynamical study of the ππ* → nπ* decay in photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5-fluoro-uracil (5FU) in acetonitrile and aqueous solution is investigated, by treating both electrons and nuclei at the quantum-mechanical level, and solving the time-dependent Schrödinger equation for the evolution of the photoexcited system. The potential energy surfaces along the most relevant nuclear degrees of freedom have been obtained at the time-dependent density functional theory level, accounting for the solvent effect by mixed atomistic/continuum models. The obtained results nicely agree with experimental evidence. For U, we predict an ultrafast (
We present the first fully quantum-mechanical dynamical study of the ππ* → nπ* decay in photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5-fluoro-uracil (5FU) in acetonitrile and aqueous solution is investigated, by treating both electrons and nuclei at the quantum-mechanical level, and solving the time-dependent Schrödinger equation for the evolution of the photoexcited system. The potential energy surfaces along the most relevant nuclear degrees of freedom have been obtained at the time-dependent density functional theory level, accounting for the solvent effect by mixed atomistic/continuum models. The obtained results nicely agree with experimental evidence. For U, we predict an ultrafast (
Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
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Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
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* Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair (7 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Aug 10; 17(8): 4660-4674.
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Impact Factor: 5.011
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Canna A, Prinster A, Fratello M, Puglia L, Magliulo M, Cantone E, Pirozzi MA, Di Salle F, Esposito F
* A low-cost open-architecture taste delivery system for gustatory fMRI and BCI experiments (429 views)
J Neurosci Methods (ISSN: 0165-0270, 1872-678xelectronic, 0165-0270linking), 2019 Jan 1; 311: 1-12.
Impact Factor: 2.668
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Sciacca MFM, Tempra C, Scollo F, Milardi D, La Rosa C
* Amyloid growth and membrane damage: Current themes and emerging perspectives from theory and experiments on Abeta and hIAPP (221 views) (PDF 105 views)
Bba-Gen Subjects (ISSN: 0005-2736print, 0005-2736linking), 2018 Mar 1; N/D: 1625-1638.
Impact Factor: 4.647
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Bonaccorso C, Grasso G, Musso N, Barresi V, Condorelli DF, La Mendola D, Rizzarelli E
* Water soluble glucose derivative of thiocarbohydrazone acts as ionophore with cytotoxic effects on tumor cells (230 views)
J Chem Res (ISSN: 0162-0134, 1873-3344, 1873-3344electronic), 2018; 182: 92-102.
Impact Factor: 3.317
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Magrì A, Tabbì G, Breglia R, De Gioia L, Fantucci P, Bruschi M, Bonomo RP, La Mendola D
* Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation (335 views) (PDF 177 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
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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 (223 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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Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (278 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Granata D, Amato U, Alfano B
* MRI denoising by nonlocal means on multi-GPU (298 views)
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.
Impact Factor: 2.01
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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 (406 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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Marasco D, Messori L, Marzo T, Merlino A
* Oxaliplatin vs. cisplatin: Competition experiments on their binding to lysozyme (698 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(22): 10392-10398.
Impact Factor: 4.177
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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 (319 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (247 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 (232 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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GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
* The Copper (ii) And Zinc (ii) Coordination Mode Of Hexxh And Hxxeh Motif In Small Peptides: The Role Of Carboxylate Location And Hydrogen Bonding Network (500 views)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.
Impact Factor: 3.444
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Alcides Petruk A, Vergara A, Estrin D, Merlino A
* Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study (349 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.
Impact Factor: 3.341
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Galdiero S, Falanga A, Cantisani M, Vitiello M, Morelli G, Galdiero M
* Peptide-Lipid Interactions: Experiments and Applications (950 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067electronic), 2013 Sep; 14(9): 18758-18789.
Impact Factor: 2.339
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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 (263 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (278 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (274 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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Faiella M, Maglio O, Nastri F, Lombardi A, Lista L, Hagen WR, Pavone V
* De Novo Design, Synthesis and Characterisation of MP3, A New Catalytic Four-Helix Bundle Hemeprotein (435 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2012 Dec 7; 18(50): 15960-15971.
Impact Factor: 5.831
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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 (222 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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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 (334 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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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (563 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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BETOCCHI S, PACE L, VILLARI B, ALFANO B, CIARMIELLO A, SALVATORE M, CHIARIELLO M
* The T2K experiment (462 views)
Nucl Instrum Meth A (ISSN: 0168-9002), 2011; 659(1): 106-135.
Impact Factor: 1.207
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Grasso G, D'Agata R, Zanoli L, Spoto G
* Microfluidic networks for surface plasmon resonance imaging real-time kinetics experiments (264 views)
Microchemical Journal (ISSN: 0026-265x), 2009 Sep; 93(1): 82-86.
Impact Factor: 2.579
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Santoro F, Improta R, Barone V
* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (234 views)
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
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Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
* Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes (419 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.
Impact Factor: 5.52
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Dalla Serra M, Cirioni O, Vitale RM, Renzone G, Coraiola M, Giacometti A, Potrich C, Baroni E, Guella G, Sanseverino M, De Luca S, Scalise G, Amodeo P, Scaloni A
* Structural features of distinctin affecting peptide biological and biochemical properties (442 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 29; 47(30): 7888-7899.
Impact Factor: 3.379
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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 (206 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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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 (268 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (393 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Santoro F, 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 (378 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 (234 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (228 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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Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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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 (279 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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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (262 views)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
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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 (306 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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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 (319 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (301 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (390 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (354 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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Arena G, Bonomo RP, Contino A, Sgarlata C, Spoto G, Tabbì G
* Influence of the coordination geometry on the physicochemical properties of a copper(II) complex with a tailor-made calixarene-based ligand bearing dipyridyl pendants. An ESR, UV-Vis and CV study (301 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.
Impact Factor: 2.926
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Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (259 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (397 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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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 (325 views)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (255 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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Saviano M, Rossi F, Filizola M, Di Blasio B, Pedone C
[Aib5, 6-D-Ala8]-cyclolinopeptide A, grown from a benzene/acetonitrile mixture (315 views)
Acta Crystallogr Sect C Cryst Struct Commun (ISSN: 0108-2701), 1995 Apr 15; 51: Pt-Pt.
Impact Factor: 0.459
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Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (564 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
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Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (537 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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Tancredi T, Benedetti E, Grimaldi M, Pedone C, Rossi F, Saviano M, Temussi PA, Zanotti G
Ion binding of cyclolinopeptide A: An NMR and CD conformational study (626 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1991 May; 31(6): 761-767.
Impact Factor: 2.425
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52 Records (46 excluding Abstracts).
Total impact factor: 220.449 (203.478 excluding Abstracts).
Total 5 year impact factor: 236.565 (219.006 excluding Abstracts).
Total impact factor: 220.449 (203.478 excluding Abstracts).
Total 5 year impact factor: 236.565 (219.006 excluding Abstracts).
266 views. Last view on Saturday 12 February 2022, 18:57:48
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