Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
CNR Ibb | back to homepage
▲NavBar
Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]


Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (100 visite)

Santoro F, Barone V, Gustavsson T, Improta R

J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.



Tipo di articolo: Journal Article,

Impact factor: 7.696, Impact factor a 5 anni: 11.015

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33845573545&partnerID=40&md5=2e2651b7040fe5b1f92e2f4892f8589f

Parole chiave: Absorption, Acetonitrile, Emission Spectroscopy, Mathematical Models, Microscopic Examination, Probability Density Function, Quantum Theory, Solvents, Water, Excited States, Lowest Energy Excited States, Polarizable Continuum Model (pcm), Uracil, Nucleic Acids, Fluorouracil, Nucleic Acid Base, Aqueous Solution, Article, Calculation, Density Functional Theory, Flame Photometry, Hydrogen Bond, Molecular Dynamics, Quantum Mechanics, Computer Simulation, Fluorine, Molecular Conformation, Time Factors,

Affiliazioni:

*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR di Pisa, via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM-CNRS URA 2453, CEA Saclay, F-91191 Gif-sur-Yvette, France
Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 6, I-80134 Napoli, Italy


Riferimenti:

Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202

Bensasson, R.V., Land, E.J., Truscott, T.G., (1993) Excited States and Free Radicals in Biology and Medicine, , Oxford University Press: Oxford

Sinha, R.P., Hader, D.-P., (2002) Photochem. Photobiol. Sci., 1, pp. 225-236

Pecourt, J.-M.L., Peon, J., Kohler, B., (2000) J. Am. Chem. Soc., 122, pp. 9348-9349

Malone, R.J., Miller, A.M., Kohler, B., (2003) Photochem. Photobiol., 77, p. 158

Cohen, B., Crespo-Hernandez, C.E., Kohler, B., (2004) Faraday Discussions of the Chemical Society, 127, pp. 137-147

Crespo-Hernández, C.E., Kohler, B., (2004) J. Phys. Chem. B, 108, pp. 11182-11188

Biancafort, L., Cohen, B., Hare, P.M., Kohler, B., Robb, M.A., (2005) J. Phys. Chem. A, 109, pp. 4431-4436

Peon, J., Zewail, A.H., (2001) Chem. Phys. Lett., 348, pp. 255-262

Gustavsson, T., Sharonov, A., Markovitsi, D., (2002) Chem. Phys. Lett., 351, pp. 195-200

Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, pp. 11367-11374

Pancur, T., Schwalb, N.K., Renth, F., Temps, F., (2005) Chem. Phys., 313, pp. 199-212

Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, pp. 14320-14321

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

Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, pp. 12843-12847

Matsika, S., (2004) J. Phys. Chem. A, 108, pp. 7584-7590

Matsika, S., (2005) J. Phys. Chem. A, 109, pp. 7538-7545

Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387

Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, pp. 6818-6819

Merchan, M., Serrano-Andres, L., Robb, M.A., Blancafort, L., (2005) J. Am. Chem. Soc., 127, pp. 1820-1825

Blancafort, L., Robb, M.A., (2004) J. Phys. Chem. A, 108, pp. 10609-10614

Marian, C.M., (2005) J. Chem. Phys., 122, p. 104314

Marian, C., Nolting, D., Weinkauf, R., (2005) Phys. Chem. Chem. Phys., 7, pp. 3306-3316

Nielsen, S.B., Søiling, T.I., (2005) ChemPhysChem, 6, pp. 1276-1281

Perun, S., Sobolewski, A.L., Domcke, W., (2005) Chem. Phys., 313, pp. 107-112

Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., Elhanine, M., (2005) J. Chem. Phys., 122, pp. 743161-743166

Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131

Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7

Tsolakidis, A., Kaxiras, E., (2005) J. Phys. Chem. A, 109, pp. 2373-2380

Burghardt, I., Cederbaum, L.S., Hynes, J.T., (2004) Faraday Discussions, 127, p. 395

Yamazaki, S., Kato, S., (2005) J. Chem. Phys., 123, p. 114510

Toniolo, A., Olsen, S., Manohar, L., Martinez, T.J., (2004) Faraday Discussions, 127, p. 149

Sorgues, S., Mestdagh, J.M., Soep, B., (2004) Chem. Phys. Lett., 399, p. 234

Burghardt, I., Hynes, J.T., Gindensperger, E., Cederbaum, L.S., (2006) Phys. Scr., 73, pp. C42

Muller, A.M., Lochbrunner, S., Schmid, W.E., Fuss, W., (1998) Angew. Chem., Int. Ed., 37, p. 505

Fuss, W., (2002) Photochem. Photobiol. Sci., 1, p. 255

Marian, C.M., Schneider, F., Kleinschmidt, M., Tatchen, J., (2002) Eur. Phys. J. D, 20, pp. 357-367

Becker, R.S., Kogan, G., (1980) Photochem. Photobiol., 31, pp. 5-13

Colarusso, P., Zhang, K., Guo, B., Bernath, P.F., (1997) Chem. Phys. Lett., 269, pp. 39-48

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170

Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, pp. 2889-2899

Cossi, M., Barone, V., (2000) J. Phys. Chem. A, 104, pp. 10614-10622

Bearpark, M.J., Robb, M.A., Schlegel, H.B., (1994) Chem. Phys. Lett., 223, pp. 269-274

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999

Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J. Chem. Phys., 117, p. 43

Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 2310

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

Gaigeot, M.-P., Sprik, M., (2004) J. Phys. Chem. B, 108, pp. 7458-7467

Frisch, M.J., (2005) Gaussian Development Version, Revision D.02, , Gaussian, Inc.: Wallingford CT

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

Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2006) J. Phys. Chem. B, 110, pp. 18641-18650

Improta, R. In preparationLim, E.C., (1986) J. Phys. Chem., 90, p. 6770

Bensasson, R. V., Land, E. J., Truscott, T. G., (1993) Excited States and Free Radicals in Biology and Medicine, , Oxford University Press: Oxford

Sinha, R. P., Hader, D. -P., (2002) Photochem. Photobiol. Sci., 1, pp. 225-236

Pecourt, J. -M. L., Peon, J., Kohler, B., (2000) J. Am. Chem. Soc., 122, pp. 9348-9349

Malone, R. J., Miller, A. M., Kohler, B., (2003) Photochem. Photobiol., 77, p. 158

Crespo-Hern ndez, C. E., Kohler, B., (2004) J. Phys. Chem. B, 108, pp. 11182-11188

Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387

Marian, C. M., (2005) J. Chem. Phys., 122, p. 104314

Nielsen, S. B., S iling, T. I., (2005) ChemPhysChem, 6, pp. 1276-1281

Muller, A. M., Lochbrunner, S., Schmid, W. E., Fuss, W., (1998) Angew. Chem., Int. Ed., 37, p. 505

Marian, C. M., Schneider, F., Kleinschmidt, M., Tatchen, J., (2002) Eur. Phys. J. D, 20, pp. 357-367

Becker, R. S., Kogan, G., (1980) Photochem. Photobiol., 31, pp. 5-13

Bearpark, M. J., Robb, M. A., Schlegel, H. B., (1994) Chem. Phys. Lett., 223, pp. 269-274

Gaigeot, M. -P., Sprik, M., (2004) J. Phys. Chem. B, 108, pp. 7458-7467

Frisch, M. J., (2005) Gaussian Development Version, Revision D. 02, , Gaussian, Inc.: Wallingford CT

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

Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2006) J. Phys. Chem. B, 110, pp. 18641-18650



The first comprehensive quantum mechanical study of solvent effects on the behavior of the two lowest energy excited states of uracil derivatives is presented. The absorption and emission spectra of uracil and 5-fluorouracil in acetonitrile and aqueous solution have been computed at the time-dependent density-functional theory level, using the polarizable continuum model (PCM) to take into account bulk solvent effects. The computed spectra and the solvent shifts provided by our method are close to their experimental counterpart. The S0/S1 conical intersection, located in the presence of hydrogen-bonded solvent molecules by CASSCF (8/8) calculations, indicates that the mechanism of ground-state recovery, involving out-of-plane motion of the 5 substituent, does not depend on the nature of the solvent. Extensive explorations of the excited-state surfaces in the Franck-Condon (FC) region show that solvent can modulate the accessibility of an additional decay channel, involving a dark n/π* excited state. This finding provides the first unifying explanation for the experimental trend of 5-fluorouracil excited-state lifetime in different solvents. The microscopic mechanisms underlying solvent effects on the excited-state behavior of nucleobases are discussed. © 2006 American Chemical Society.
Nessun risultato.
Nessun risultato.

Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]
Vai a fine pagina   Versione per copia e incolla facile   Esporta tutto in BibTeX   Esporta tutto in EndNote


Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (27 visite)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (52 visite)
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.
Impact Factor: 3.454
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (79 visite)
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.
Impact Factor: 4.194
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (40 visite)
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
Dettagli    Esporta in BibTeX    Esporta in EndNote

Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (70 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
Dettagli    Esporta in BibTeX    Esporta in EndNote

Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (67 visite)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.902
Dettagli    Esporta in BibTeX    Esporta in EndNote

Deplano A, Morgillo CM, Demurtas M, Bjorklund E, Cipriano M, Svensson M, Hashemian S, Smaldone G, Pedone E, Luque FJ, Cabiddu MG, Novellino E, Fowler CJ, Catalanotti B, Onnis V
* Novel propanamides as fatty acid amide hydrolase inhibitors (93 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2017 Aug 18; 136: 523-542.
Impact Factor: 4.816
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (63 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.
Impact Factor: 14.357
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (120 visite) (PDF 93 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
Dettagli    Esporta in BibTeX    Esporta in EndNote

Martinez-fernandez L, Improta R
* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (76 visite)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (126 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2017 Jun 19; 138: 115-127.
Impact Factor: 4.816
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (78 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
Dettagli    Esporta in BibTeX    Esporta in EndNote

Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
* Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs (13 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.
Impact Factor: 5.16
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (73 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (96 visite)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (128 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2016; 7(6): 950-954.
Impact Factor: 9.353
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (149 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli    Esporta in BibTeX    Esporta in EndNote

Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (134 visite) (PDF 120 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (156 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (150 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (152 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
Dettagli    Esporta in BibTeX    Esporta in EndNote

Di Fiore A, Alterio V, Monti SM, De Simone G, D’Ambrosio K
* Thermostable carbonic anhydrases in biotechnological applications (167 visite)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(7): 15456-15480.
Impact Factor: 3.257
Dettagli    Esporta in BibTeX    Esporta in EndNote

Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (116 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (159 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014 Dec 1; 9(12): N/D-N/D.
Impact Factor: 3.234
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (84 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (139 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (191 visite)
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Impact Factor: 1.545
Dettagli    Esporta in BibTeX    Esporta in EndNote

Galdiero S, Falanga A, Vitiello M, Grieco P, Caraglia M, Morelli G, Galdiero M
* Exploitation of viral properties for intracellular delivery (185 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617linking), 2014 Jul; 20(7): 468-478.
Impact Factor: 1.546
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (130 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (75 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
Dettagli    Esporta in BibTeX    Esporta in EndNote

Travaglia A, La Mendola D, Magrì A, Pietropaolo A, Nicoletti VG, Grasso G, Malgieri G, Fattorusso R, Isernia C, Rizzarelli E
* Zinc(II) interactions with brain-derived neurotrophic factor N-terminal peptide fragments: inorganic features and biological perspectives (161 visite)
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2013 Oct 7; 52(19): 11075-11083.
Impact Factor: 4.794
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (133 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
Dettagli    Esporta in BibTeX    Esporta in EndNote

Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (170 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (109 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (116 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (159 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (125 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli    Esporta in BibTeX    Esporta in EndNote

Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (167 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
Dettagli    Esporta in BibTeX    Esporta in EndNote

Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (182 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (153 visite)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (108 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
Dettagli    Esporta in BibTeX    Esporta in EndNote

Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (106 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (109 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (112 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (90 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (151 visite)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (184 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
Dettagli    Esporta in BibTeX    Esporta in EndNote

Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (93 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (104 visite)
Biomacromolecules (ISSN: 1525-7797), 2011 Jun; 12(6): 2311-2318.
Impact Factor: 5.479
Dettagli    Esporta in BibTeX    Esporta in EndNote

Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (101 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (97 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (120 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
Dettagli    Esporta in BibTeX    Esporta in EndNote

Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (105 visite)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (143 visite)
World J Gastroentero (ISSN: 2219-2840, 1007-9327), 2010 May 28; 16(20): 2566-2570.
Impact Factor: 2.24
Dettagli    Esporta in BibTeX    Esporta in EndNote

Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (135 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (107 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Barone V, Lami A, Improta R
* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (136 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (103 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (135 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
Dettagli    Esporta in BibTeX    Esporta in EndNote

Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (117 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (146 visite)
Dalton T (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (156 visite)
Chirality (ISSN: 0899-0042), 2009; 21(1): 92-96.
Impact Factor: 2.677
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (131 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (100 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (95 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
Dettagli    Esporta in BibTeX    Esporta in EndNote

Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (112 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (117 visite)
Radiat Res (ISSN: 0033-7587), 2008 Sep; 170(3): 327-334.
Impact Factor: 3.043
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (139 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (116 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (112 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Mar; 35(3): 630-636.
Impact Factor: 4.532
Dettagli    Esporta in BibTeX    Esporta in EndNote

Guarnieri D, Borzacchiello A, De Capua A, Ruvo M, Netti P
* Engineering of covalently immobilized gradients of RGD peptides on hydrogel scaffolds: Effect on cell behaviour (167 visite)
Macromol Sympos (ISSN: 1022-1360), 2008; 266(1): 36-40.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (119 visite)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (132 visite)
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
Impact Factor: 2.436
Dettagli    Esporta in BibTeX    Esporta in EndNote

Mammana A, D'Urso A, Lauceri R, Purrello R
* Switching off and on the supramolecular chiral memory in porphyrin assemblies (89 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2007 Jul 4; 129(26): 8062-8063.
Impact Factor: 7.885
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (103 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (100 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (110 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (106 visite)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2007 Feb; 32(1): 73-77.
Impact Factor: 1.213
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (135 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (90 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
Dettagli    Esporta in BibTeX    Esporta in EndNote

Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (132 visite)
New J Chem (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
Impact Factor: 2.651
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (113 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 748-757.
Impact Factor: 1.801
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (118 visite)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (123 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (124 visite)
Psychopharmacology (ISSN: 0033-3158), 2006 Sep; 188(1): 119-127.
Impact Factor: 3.625
Dettagli    Esporta in BibTeX    Esporta in EndNote

Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (142 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (163 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (138 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
Dettagli    Esporta in BibTeX    Esporta in EndNote

Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (111 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
Dettagli    Esporta in BibTeX    Esporta in EndNote

Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (135 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (164 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

Grasso D, Grasso G, Guantieri V, Impellizzeri G, La Rosa C, Milardi D, Micera G, Osz K, Pappalardo G, Rizzarelli E, Sanna D, Sovago I
* Environmental effects on a prion's helix II domain: copper(II) and membrane interactions with PrP180-193 and its analogues (146 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (114 visite)
Lasers Surg Med (ISSN: 0196-8092, 0196-8092print, 0196-8092linking), 2005 Jun; 36(5): 414-422.
Impact Factor: 2.249
Dettagli    Esporta in BibTeX    Esporta in EndNote

Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (138 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
Dettagli    Esporta in BibTeX    Esporta in EndNote

Russo M, Tedesco I, Iacomino G, Palumbo R, Galano G, Russo GL
* Dietary phytochemicals in chemoprevention of cancer (117 visite)
Curr Med Chem (ISSN: 1568-0134), 2005; 5(1): 61-72.
Impact Factor: 3.715
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (209 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (124 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.
Impact Factor: 2.926
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (116 visite)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (170 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pappalardo G, Impellizzeri G, Campagna T
* Copper(II) binding of prion protein's octarepeat model peptides (204 visite)
Inorg Chim Acta (ISSN: 0020-1693), 2004; 357(1): 185-194.
Impact Factor: 1.554
Dettagli    Esporta in BibTeX    Esporta in EndNote

Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (172 visite)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (150 visite)
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (159 visite)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2004; 10(16): 1812-1813.
Impact Factor: 3.997
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (151 visite)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (179 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.
Impact Factor: 2.733
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (171 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (104 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (95 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (146 visite)
New J Chem (ISSN: 1144-0546), 2002; 26(5): 593-600.
Impact Factor: 2.06
Dettagli    Esporta in BibTeX    Esporta in EndNote

Lauceri R, Purrello R, Shetty SJ, Vicente MGH
* Interactions of anionic carboranylated porphyrins with DNA [3] (109 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2001 Jun 20; 123(24): 5835-5836.
Impact Factor: 6.079
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bonomo RP, Imperllizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Copper(II) binding modes in the prion octapeptide PHGGGWGQ: A spectroscopic and voltammetric study (226 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (166 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
Dettagli    Esporta in BibTeX    Esporta in EndNote

Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (136 visite)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (125 visite)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic, 0003-2697linking), 1996 Jul 1; 238(2): 150-158.
Impact Factor: 2.017
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bonomo RP, De Flora A, Rizzarelli E, Santoro AM, Tabbì G, Tonetti M
Copper(II) complexes encapsulated in human red blood cells (157 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1995 Sep; 59(4): 773-784.
Impact Factor: 1.342
Dettagli    Esporta in BibTeX    Esporta in EndNote

Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (189 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
Dettagli    Esporta in BibTeX    Esporta in EndNote

Saviano M, Rossi F, Filizola M, Di Blasio B, Pedone C
[Aib5, 6-D-Ala8]-cyclolinopeptide A, grown from a benzene/acetonitrile mixture (127 visite)
Acta Crystallogr Sect C Cryst Struct Commun (ISSN: 0108-2701), 1995 Apr 15; 51: Pt-Pt.
Impact Factor: 0.459
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (105 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (126 visite)
International Journal Of Colorectal Disease (ISSN: 0179-1958, 0179-1958linking), 1994; 9(1): 13-22.
Impact Factor: 0.732
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (185 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (186 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (111 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1992 Oct; 33(10): 1848-1850.
Impact Factor: 3.491
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (144 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1991 May; 31(6): 761-767.
Impact Factor: 2.425
Dettagli    Esporta in BibTeX    Esporta in EndNote



123 Records (113 escludendo Abstract e Conferenze).
Impact factor totale: 578.39 (548.696 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 655.71 (625.108 escludendo Abstract e Conferenze).







    Esporta in BibTeX    Esporta in EndNote