Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
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Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (88 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


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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.
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Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (126 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (98 visite)
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 (99 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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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 (126 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
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 (116 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (128 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (135 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (143 visite)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (98 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
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Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (95 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
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Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (98 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (86 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (80 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
* Copper(II) complexes of rat amylin fragments (139 visite)
Dalton Trans (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 (144 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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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 (82 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Monfregola L, Bugatti V, Amodeo P, De Luca S, Vittoria V
* Physical and Water Sorption Properties of Chemically Modified Pectin with an Environmentally Friendly Process (92 visite)
Biomacromolecules (ISSN: 1525-7797), 2011 Jun; 12(6): 2311-2318.
Impact Factor: 5.479
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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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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (87 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (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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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 (93 visite)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Mainenti PP, Segreto S, Mancini M, Rispo A, Cozzolino I, Masone S, Rinaldi CR, Nardone G, Salvatore M
* Intestinal amyloidosis: two cases with different patterns of clinical and imaging presentation (127 visite)
World J Gastroenterol (ISSN: 2219-2840, 1007-9327), 2010 May 28; 16(20): 2566-2570.
Impact Factor: 2.24
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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 (121 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (94 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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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 (113 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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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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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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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 (103 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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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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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 (127 visite)
Chirality (ISSN: 0899-0042), 2009; 21(1): 92-96.
Impact Factor: 2.677
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (117 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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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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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 (86 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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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 (87 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Palumbo R, Brescia F, Capasso D, Sannino A, Sarti M, Capri M, Grassilli E, Scarfì MR
* Exposure to 900 MHz radiofrequency radiation induces caspase 3 activation in proliferating human lymphocytes (86 visite)
Radiat Res (ISSN: 0033-7587), 2008 Sep; 170(3): 327-334.
Impact Factor: 3.043
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (102 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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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 (104 visite)
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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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 (100 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Mar; 35(3): 630-636.
Impact Factor: 4.532
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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 (121 visite)
Macromol Sympos (ISSN: 1022-1360), 2008; 266(1): 36-40.
Impact Factor: 0
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Merlino A, Verde C, Di Prisco G, Mazzarella L, Vergara A
* Reduction of ferric hemoglobin from Trematomus bernacchii in a partial bis-histidyl state produces a deoxy coordination even when encapsulated into the crystal phase (88 visite)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
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Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (121 visite)
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
Impact Factor: 2.436
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Mammana A, D'Urso A, Lauceri R, Purrello R
* Switching off and on the supramolecular chiral memory in porphyrin assemblies (78 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 (88 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 (91 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 (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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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 (97 visite)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2007 Feb; 32(1): 73-77.
Impact Factor: 1.213
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (96 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 (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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Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (108 visite)
New J Chem (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
Impact Factor: 2.651
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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
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 (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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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 (111 visite)
Psychopharmacology (ISSN: 0033-3158), 2006 Sep; 188(1): 119-127.
Impact Factor: 3.625
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Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (123 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (144 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 (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 (87 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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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 (120 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 (153 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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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 (103 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
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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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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (93 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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Russo M, Tedesco I, Iacomino G, Palumbo R, Galano G, Russo GL
* Dietary phytochemicals in chemoprevention of cancer (108 visite)
Curr Med Chem (ISSN: 1568-0134), 2005; 5(1): 61-72.
Impact Factor: 3.715
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (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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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 (114 visite)
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.
Impact Factor: 2.926
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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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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (119 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Pappalardo G, Impellizzeri G, Campagna T
* Copper(II) binding of prion protein's octarepeat model peptides (159 visite)
Inorg Chim Acta (ISSN: 0020-1693), 2004; 357(1): 185-194.
Impact Factor: 1.554
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (127 visite)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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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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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 (119 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Peggion C, Formaggio F, Crisma M, Toniolo C, Jimenez AI, Cativiela C, Kaptein B, Broxterman QB, Saviano M, Benedetti E
* Folding of peptides characterized by c3Val, a highly constrained analogue of valine (134 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.
Impact Factor: 2.733
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (128 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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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 (91 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (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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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 (120 visite)
New J Chem (ISSN: 1144-0546), 2002; 26(5): 593-600.
Impact Factor: 2.06
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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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Bonomo RP, Imperllizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Copper(II) binding modes in the prion octapeptide PHGGGWGQ: A spectroscopic and voltammetric study (180 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
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Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (123 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (90 visite)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
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Cook JA, Kim SY, Teague D, Krishna MC, Pacelli R, Mitchell JB, Vodovotz Y, Nims RW, Christodoulou D, Miles AM, Grisham MB, Wink DA
Convenient colorimetric and fluorometric assays for S-nitrosothiols (80 visite)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic, 0003-2697linking), 1996 Jul 1; 238(2): 150-158.
Impact Factor: 2.017
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Bonomo RP, De Flora A, Rizzarelli E, Santoro AM, Tabbì G, Tonetti M
Copper(II) complexes encapsulated in human red blood cells (120 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1995 Sep; 59(4): 773-784.
Impact Factor: 1.342
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Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (139 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
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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 (103 visite)
Acta Crystallogr Sect C Cryst Struct Commun (ISSN: 0108-2701), 1995 Apr 15; 51: Pt-Pt.
Impact Factor: 0.459
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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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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 (110 visite)
International Journal Of Colorectal Disease (ISSN: 0179-1958, 0179-1958linking), 1994; 9(1): 13-22.
Impact Factor: 0.732
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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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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 (99 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1992 Oct; 33(10): 1848-1850.
Impact Factor: 3.491
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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 (89 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1991 May; 31(6): 761-767.
Impact Factor: 2.425
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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).







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