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Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (95 visite)

Improta R, Barone V, Santoro F

Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.



Tipo di articolo: Journal Article,

Impact factor: 10.031, Impact factor a 5 anni: 10.329

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b

Parole chiave: Ab Initio Calculations, Computer Chemistry, Density Functional Calculations, Franck-Condon Factors, Uv Vis Spectroscopy, Franck Condon Factors, Spectral Shift, Absorption Spectroscopy, Light Modulation, Solutions, Solvents, Spectrum Analysis, Molecular Vibrations, Coumarin, Coumarin C153, Coumarin Derivative, Cyclohexane, Cyclohexane Derivative, Dimethyl Sulfoxide, Fused Heterocyclic Rings, Unclassified Drug, Article, Biology, Chemical Structure, Solution And Solubility, Computational Biology, Heterocyclic Compounds With 4 Or More Rings, Molecular Structure,

Affiliazioni:

*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Istituto Per I Processi Chimico-Fisici - CNR, Area Della Ricerca del CNR, Via Moruzzi 1, 56124 Pisa, Italy



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Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones. (Figure Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
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Impact Factor: 3.534
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Vagliasindi LI, Arena G, Bonomo RP, Pappalardo G, Tabbì G
* Copper complex species within a fragment of the N-terminal repeat region in opossum PrP protein (127 visite)
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Mar 21; 40(11): 2441-2450.
Impact Factor: 3.838
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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 (92 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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Di Natale G, Pappalardo G, Milardi D, Sciacca MF, Attanasio F, La Mendola D, Rizzarelli E
* Membrane interactions and conformational preferences of human and avian prion N-terminal tandem repeats: The role of copper(II) ions, pH, and membrane mimicking environments (153 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Nov 4; 114(43): 13830-13838.
Impact Factor: 3.603
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Merlino A, Vitagliano L, Balsamo A, Nicoletti FP, Howes BD, Giordano D, Coppola D, Di Prisco G, Verde C, Smulevich G, Mazzarella L, Vergara A
* Crystallization, preliminary X-ray diffraction studies and Raman microscopy of the major haemoglobin from the sub-Antarctic fish Eleginops maclovinus in the carbomonoxy form (83 visite)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309), 2010 Nov; 66: 1536-1540.
Impact Factor: 0.563
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Vergara A, Vitagliano L, Merlino A, Sica F, Marino K, Verde C, di Prisco G, Mazzarella L
* An Order-Disorder Transition Plays a Role in Switching Off the Root Effect in Fish Hemoglobins (109 visite)
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2010 Oct 15; 285(42): 32568-32575.
Impact Factor: 5.328
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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 (110 visite)
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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Langella E, Pierre S, Ghattas W, Giorgi M, Réglier M, Saviano M, Esposito L, Hardré R
* Probing The Peptidylglycine Alpha-Hydroxylating Monooxygenase Active Site With Novel 4-Phenyl-3-Butenoic Acid Based Inhibitors (148 visite)
Chemmedchem (ISSN: 1860-7179, 1860-7187, 1860-7187electronic), 2010 Sep 3; 5(9): 1568-1576.
Impact Factor: 3.306
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Di Fiore A, Monti SM, Innocenti A, Winum J-Y, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: Crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV (100 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2010 Jun 15; 20(12): 3601-3605.
Impact Factor: 2.661
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La Mendola D, Magrì A, Campagna T, Campitiello MA, Raiola L, Isernia C, Hansson O, Bonomo RP, Rizzarelli E
* A doppel alpha-helix peptide fragment mimics the copper(II) interactions with the whole protein (374 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2010 Jun 1; 16(21): 6212-6223.
Impact Factor: 5.476
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Torres Martin De Rosales R, Faiella M, Farquhar E, Que L, J , Andreozzi C, Pavone V, Maglio O, Nastri F, Lombardi A
* Spectroscopic and metal-binding properties of DF3: an artificial protein able to accommodate different metal ions (91 visite)
J Biol Inorg Chem (ISSN: 1432-1327electronic, 0949-8257linking, 0949-8257print), 2010 Jun; 15(5): 717-728.
Impact Factor: 3.287
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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (117 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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De Simone G, Supuran CT
* Carbonic anhydrase IX: Biochemical and crystallographic characterization of a novel antitumor target (161 visite)
Biochim Biophys Acta (ISSN: 1570-9639, 0006-3002, 0925-4439), 2010 Feb; 1804(2): 404-409.
Impact Factor: 2.773
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Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
* Aggregation properties of the peptide fragments derived from the 17-29 region of the human and rat IAPP: A comparative study with two PEG-conjugated variants of the human sequence (176 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Jan 21; 114(2): 705-713.
Impact Factor: 3.603
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Satriano C, Messina GM, Marino C, Aiello I, Conte E, La Mendola D, Distefano DA, D'Alessandro F, Pappalardo G, Impellizzeri G
* Surface immobilization of fibronectin-derived PHSRN peptide on functionalized polymer films - Effects on fibroblast spreading (168 visite)
J Colloid Interface Sci (ISSN: 1095-7103electronic, 0021-9797linking), 2010 Jan 15; 341(2): 232-239.
Impact Factor: 3.068
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Guler OO, De Simone G, Supuran CT
* Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII (201 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2010; 17(15): 1516-1526.
Impact Factor: 4.63
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (89 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Merlino A, Vitagliano L, Howes BD, Verde C, Di Prisco G, Smulevich G, Sica F, Vergara A
* Combined Crystallographic and Spectroscopic Analysis of Trematomus bernacchii Hemoglobin Highlights Analogies and Differences in the Peculiar Oxidation Pathway of Antarctic Fish Hemoglobins (121 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1117-1125.
Impact Factor: 2.605
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Puglisi A, Rizzarelli E, Vecchio G, Iacovino R, Benedetti E, Pedone C, Saviano M
* Crystal And Molecular Structure Of Beta-Cyclodextrins Functionalized With The Anti-Inflammatory Drug Etodolac (143 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1227-1235.
Impact Factor: 2.605
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Damante CA, Osz K, Nagy Z, Pappalardo G, Grasso G, Impellizzeri G, Rizzarelli E, Sóvágó I
* Metal Loading Capacity Of Abeta N-Terminus: A Combined Potentiometric And Spectroscopic Study Of Zinc (ii) Complexes With Abeta (1-16), Its Short Or Mutated Peptide Fragments And Its Polyethylene Glycol-Ylated Analogue (138 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2009 Nov 2; 48(21): 10405-10415.
Impact Factor: 4.657
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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 (123 visite)
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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Arnesano F, Scintilla S, Calò V, Bonfrate E, Ingrosso C, Losacco M, Pellegrino T, Rizzarelli E, Natile G
* Copper-triggered aggregation of ubiquitin (169 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2009 Sep 16; 4(9): e7052-e7052.
Impact Factor: 4.351
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Vergara A, Franzese M, Merlino A, Bonomi G, Verde C, Giordano D, Di Prisco G, Lee HC, Peisach J, Mazzarella L
* Correlation between Hemichrome Stability and the Root Effect in Tetrameric Hemoglobins (108 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2009 Sep 5; 97(3): 866-874.
Impact Factor: 4.39
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Di Natale G, Osz K, Nagy Z, Sanna D, Micera G, Pappalardo G, Sovago I, Rizzarelli E
* The Interaction Of Copper (ii) With The Prion Peptide Fragment Huprp (76-114) Encompassing Four Histidyl Residues Within And Outside The Octarepeat Domain (112 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2009 May 4; 48(9): 4239-4250.
Impact Factor: 4.657
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Grasso G, Rizzarelli E, Spoto G
* The proteolytic activity of insulin-degrading enzyme: a mass spectrometry study (117 visite)
J Mass Spectrom Journal Of Mass Spectrometry (ISSN: 1096-9888, 1076-5174), 2009 May; 44(5): 735-741.
Impact Factor: 3.411
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Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (94 visite)
Dalton Trans (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
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La Mendola D, Bonomo RP, Caminati S, Di Natale G, Emmi SS, Hansson O, Maccarrone G, Pappalardo G, Pietropaolo A, Rizzarelli E
* Copper(II) complexes with an avian prion N-terminal region and their potential SOD-like activity (139 visite)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2009 Feb; 103(2): 195-204.
Impact Factor: 3.252
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Ruggiero A, Tizzano B, Pedone E, Pedone C, Wilmanns M, Berisio R
* Crystal Structure of the Resuscitation-Promoting Factor (Delta DUF)RpfB from M. tuberculosis (112 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2009 Jan 9; 385(1): 153-162.
Impact Factor: 3.871
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Grasso G, D'Urso L, Messina E, Cataldo F, Puglisi O, Spoto G, Compagnini G
* A mass spectrometry and surface enhanced Raman spectroscopy study of the interaction between linear carbon chains and noble metals (130 visite)
Carbon (ISSN: 0008-6223), 2009; 47(11): 2611-2619.
Impact Factor: 4.504
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Arpaia P, Clemente F, Manna C, Montenero G
* Automatic modeling based on cultural programming for osseointegration diagnosis (94 visite)
Vols 1 3i2mtc (ISSN: 1091-5281), 2009; N/D: 1278-1283.
Impact Factor: 0
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Mancini M, Speranza A, Greco A, Salvatore M
* Effects Of High Frequency Ultrasound On Echogenicity Of Ultrasound Contrast Agents Solutions (99 visite)
Endocrinology, 2009; 35(8S): 221-221.
Impact Factor: 4.503
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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 (116 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (105 visite)
New Journal Of Chemistry, 2009; 33: 991-991.
Impact Factor: 3.159
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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 (90 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Damante CA, Ösz K, Nagy Z, Pappalardo G, Grasso G, Impellizzeri G, Rizzarelli E, Sóvágó I
* The Metal Loading Ability Of Beta-Amyloid N-Terminus: A Combined Potentiometric And Spectroscopic Study Of Copper (ii) Complexes With Beta-Amyloid (1-16), Its Short Or Mutated Peptide Fragments, And Its Polyethylene Glycol (peg)-Ylated Analogue (130 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2008 Oct 20; 47(20): 9669-9683.
Impact Factor: 4.147
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Vitagliano L, Vergara A, Bonomi G, Merlino A, Verde C, Di Prisco G, Howes BD, Smulevich G, Mazzarella L
* Spectroscopic and crystallographic characterization of a tetrameric hemoglobin oxidation reveals structural features of the functional intermediate relaxed/tense state (117 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2008 Sep 13; 130(32): 10527-10535.
Impact Factor: 8.091
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Bonomo RP, Pappalardo G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Studies of nitric oxide interaction with mono- and dinuclear copper(II) complexes of prion protein bis-octarepeat fragments (138 visite)
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2008 Sep 7; (29): 3805-3816.
Impact Factor: 3.58
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Woo LWL, Fischer DS, Sharland CM, Trusselle M, Foster PA, Chander SK, Di Fiore A, Supuran CT, De Simone G, Purohit A, Reed MJ, Potter BVL
* Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography (123 visite)
Mol Cancer Ther Molecular Cancer Therapeutics (ISSN: 1535-7163, 1538-8514electronic), 2008 Sep; 7(8): 2435-2444.
Impact Factor: 5.003
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Merlino A, Sica F, Mazzarella L, Zagari A, Vergara A
* Correlation between Raman and X-ray crystallography data of (Pro-Pro-Gly)(10) (105 visite)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2008 Sep; 137(1): 24-27.
Impact Factor: 2.362
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Accardo A, Tesauro D, Del Pozzo L, Mangiapia G, Paduano L, Morelli G
* Micelles by self-assembling peptide-conjugate amphiphile: Synthesis and structural characterization (149 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): 903-910.
Impact Factor: 1.654
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Vergara A, Merlino A, Pizzo E, D'Alessio G, Mazzarella L
* A novel method for detection of selenomethionine incorporation in protein crystals via Raman microscopy (109 visite)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2008 Feb; 64: 167-171.
Impact Factor: 2.943
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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 (90 visite)
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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Mammana A, D'Urso A, Lauceri R, Purrello R
* Switching off and on the supramolecular chiral memory in porphyrin assemblies (78 visite)
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 (88 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Bonomo RP, Pappalardo G, Rizzarelli E, Santoro AM, Tabbì G, Vagliasindi LI
* Nitrogen oxide interaction with copper complexes formed by small peptides belonging to the prion protein octa-repeat region (145 visite)
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2007 Apr 14; (14): 1400-1408.
Impact Factor: 3.212
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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 (94 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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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 (77 visite)
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Milardi D, Arnesano F, Grasso G, Magrì A, Tabbì G, Scintilla S, Natile G, Rizzarelli E
* Ubiquitin stability and the Lys63-linked polyubiquitination site are compromised on copper binding (99 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(42): 7993-7995.
Impact Factor: 10.031
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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 (87 visite)
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 (100 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 748-757.
Impact Factor: 1.801
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Calvanese L, Saporito A, Marasco D, D'Auria G, Minchiotti G, Pedone C, Paolillo L, Falcigno L, Ruvo M
* Solution structure of mouse Cripto CFC domain and its inactive variant Trp107Ala (118 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2006 Nov 30; 49(24): 7054-7062.
Impact Factor: 5.115
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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 (109 visite)
Chemical Physics Letters (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 (102 visite)
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 (144 visite)
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 (128 visite)
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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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 (86 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Improta R, Barone V, Newton MD
* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (86 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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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 (137 visite)
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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Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
* A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (84 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jan 1; 62(1): 262-269.
Impact Factor: 3.73
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Vergara A, Capuano F, Paduano L, Sartorio R
* Lysozyme mutual diffusion in solutions crowded by poly(ethylene glycol) (82 visite)
Macromoleculesmacromolecules (ISSN: 0024-9297), 2006; 39(13): 4500-4506.
Impact Factor: 4.277
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Attanasio F, Rialdi G, Swierzewski R, Zielenkiewicz W
* Pressure perturbation calorimetry of poly(ethylene) glycol solutions in water (82 visite)
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2006; 83(3): 637-640.
Impact Factor: 1.438
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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 (101 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
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La Mendola D, Bonomo RP, Impellizzeri G, Maccarrone G, Pappalardo G, Pietropaolo A, Rizzarelli E, Zito V
* Copper(II) complexes with chicken prion repeats: Influence of proline and tyrosine residues on the coordination features (110 visite)
J Biol Inorg Chem (ISSN: 0949-8257, 1432-1327electronic, 0949-8257print), 2005 Sep; 10(5): 463-475.
Impact Factor: 3.224
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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 (104 visite)
Lasers Surg Med (ISSN: 0196-8092, 0196-8092print, 0196-8092linking), 2005 Jun; 36(5): 414-422.
Impact Factor: 2.249
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Saviano M, Isernia C, Bassarello C, Di Lello P, Galdiero S, Mierke DF, Benedetti E, Pedone C
* Conformational analysis by NMR and distance geometry techniques of a peptide mimetic of the third helix of the Antennapedia homeodomain (131 visite)
J Pept Res (ISSN: 1397-002x), 2005 Feb; 65(2): 200-208.
Impact Factor: 1.741
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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (196 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Vergara A
* Distinct diffusion in macromolecule-solvent mixtures (110 visite)
Macromol Theory Simul (ISSN: 1022-1344), 2005; 14(1): 21-25.
Impact Factor: 1.544
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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 (185 visite)
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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Farrera-Sinfreu J, Zaccaro L, Vidal D, Salvatella X, Giralt E, Pons M, Albericio F, Royo M
* A New Class of Foldamers Based on cis-γ-Amino-L-proline (126 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 May 19; 126(19): 6048-6057.
Impact Factor: 6.903
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Vitagliano L, Bonomi G, Riccio A, di Prisco G, Smulevich G, Mazzarella L
* The oxidation process of Antarctic fish hemoglobins (101 visite)
Eur J Biochem (ISSN: 0014-2956, 0014-2956print), 2004 May; 271(9): 1651-1659.
Impact Factor: 3.26
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (104 visite)
Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (123 visite)
J Org Chem (ISSN: 0022-3263), 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 (150 visite)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2004; 10(16): 1812-1813.
Impact Factor: 3.997
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De Luca S, Ragone R, Bracco C, Digilio G, Tesauro D, Saviano M, Pedone C, Morelli G
* The role of segment 32-47 of cholecystokinin receptor type A in CCK8 binding: Synthesis, nuclear magnetic resonance, circular dichroism and fluorescence studies (108 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2003 Mar; 9(3): 156-169.
Impact Factor: 1.377
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D'Amore M, Improta R, Barone V
* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (99 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
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Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
* Global and local motions in ribonuclease A: A molecular dynamics study (129 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
Impact Factor: 2.372
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Langella E, Improta R, Barone V
* Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (114 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
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Oliva R, Leone M, Falcigno L, D'Auria G, Dettin M, Scarinci C, Di Bello C, Paolillo L
* Structural investigation of the HIV-1 envelope glycoprotein gp160 cleavage site (114 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002 Mar 15; 8(6): 1467-1473.
Impact Factor: 4.238
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (84 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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Lauceri R, Purrello R, Shetty SJ, Vicente MGH
* Interactions of anionic carboranylated porphyrins with DNA [3] (93 visite)
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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Garzillo AM, Colao MC, Buonocore V, Oliva R, Falcigno L, Saviano M, Santoro AM, Zappala R, Bonomo RP, Bianco C, Giardina P, Palmieri G, Sannia G
* Structural and kinetic characterization of native laccases from Pleurotas ostreatus, Rigidoporus lignosus, and Trametes trogii (110 visite)
Journal Of Protein Chemistry (ISSN: 0277-8033), 2001 Apr; 20(3): 191-201.
Impact Factor: 1.021
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Saviano G, Rossi F, Benedetti E, Pedone C, Mierke DF, Maione A, Zanotti G, Tancredi T, Saviano M
* Structural consequences of metal complexation of cyclo[Pro-Phe-Phe-Ala-Xaa]2 decapeptides (122 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001 Mar 16; 7(6): 1176-1183.
Impact Factor: 4.614
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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 (177 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
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Saviano M, Isernia C, Rossi F, Di Blasio B, Iacovino R, Mazzeo M, Pedone C, Benedetti E
Solid state structural analysis of the cyclooctapeptide cyclo-(Pro(1)-Pro-Phe-Phe-Ac(6)c-Ile-D-Ala-Val(8)) (131 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000 Feb; 53(2): 189-199.
Impact Factor: 2.405
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Aime S, Dastrù W, Gobetto R, Viale A
An NMR study of H(μ-H)Os3(CO)11 (122 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2000; 39(11): 2422-2425.
Impact Factor: 2.712
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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 (121 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Renda A, Iovino F, Capasso L, Ricciardelli L, Tammaro V, Acampa W
Radioimmunoguided surgery in colorectal cancer: A 6-year experience with four different technical solutions (95 visite)
Semin Surg Oncol Wiley Liss Inc (ISSN: 8756-0437), 1998 Dec; 15(4): 226-230.
Impact Factor: 1.045
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Zanotti G, Saviano M, Saviano G, Tancredi T, Rossi F, Pedone C, Benedetti E
Structure of cyclic peptides: the crystal and solution conformation of cyclo(Phe-Phe-Aib-Leu-Pro) (162 visite)
Journal Of Peptide Research (ISSN: 1397-002x), 1998 Jun; 51(6): 460-466.
Impact Factor: 1.125
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De Simone G, Lombardi A, Galdiero S, Nastri F, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
Hirunorms Are True Hirudin Mimetics. The Crystal Structure Of Human Alpha-Thrombin-Hirunorm V Complex (112 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1998 Feb; 7(2): 243-253.
Impact Factor: 4.44
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Sica F, Adinolfi S, Vitagliano L, Zagari A, Capasso S, Mazzarella L
Cosolute effect on crystallization of two dinucleotide complexes of bovine seminal ribonuclease from concentrated salt solutions (110 visite)
J Cryst Growth (ISSN: 0022-0248), 1996; 168(1-4): 192-197.
Impact Factor: 1.259
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Rossi F, Saviano M, Di Talia P, Di Blasio B, Pedone C, Zanotti G, Mosca M, Saviano G, Tancredi T, Ziegler K, Benedetti E
Solution and solid state structure of an aib-containing cyclodecapeptide inhibiting the cholate uptake in hepatocytes (107 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1996; 40(5): 465-478.
Impact Factor: 2.425
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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 (139 visite)
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 (90 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
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Rossi F, Saviano M, Di Blasio B, Zanotti G, Maione AM, Tancredi T, Pedone C
BIOACTIVE PEPTIDES - SOLID-STATE, SOLUTION AND MOLECULAR-DYNAMICS STUDIES OF A CYCLOLINOPEPTIDE-A RELATED CYSTINYL CYCLOPENTAPEPTIDE (151 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Feb; 34(2): 273-284.
Impact Factor: 2.425
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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 (140 visite)
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 (142 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (132 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
Impact Factor: 1.283
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133 Records (125 escludendo Abstract e Conferenze).
Impact factor totale: 574.083 (546.606 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 632.199 (604.944 escludendo Abstract e Conferenze).







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