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A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (80 visite)

Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G

Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.

Tipo di articolo: Book Chapter,

Impact factor: 0

Impact factor a 5 anni: 0


Parole chiave: Non disponibili.

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84882486155&partnerID=40&md5=4fb12a8bde899dfa78b9643518baa42f

This chapter provides several interesting indications on the excited-state behavior of uracil derivatives in aqueous solution. The excited-state lifetimes of all the compounds examined, except 5-fluoro uracil, are dominated by a component shorter than 250 femtosecond. Calculations indicate that the relevant state for discussing the absorption and fluorescence spectra of uracil derivatives in aqueous solution is the ππ. The key steps in the ultrafast internal conversion are the pyramidalization of C5 and the out of plane motion of C5 substituent, which explains why the excited-state lifetime depends mainly on the nature of the C5 substituent. The shape of the potential energy surface of the S1 electronic states seems consistent with a very fast nonradiative decay. The result strongly supports the reliability of the general picture of the ultrafast ground state recovery of excited uracils in aqueous solution. © 2006 Elsevier B.V. All rights reserved.
*** IBB - CNR ***

Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM-CNRS URA 2453, CEA Saclay, F-91191 Gif-sur-Yvette, France

Dipartimento di Chimica, Universita Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto Biostrutture e Bioimmagini/CNR, V. Mezzocannone 6-80134 Napoli, Italy

Gaussian, Inc., 340 Quinnipiac St. Bldg 40, Wallingford, CT 06492, United States
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 197

Peon, J., Zewail, A.H., (2001) Chem. Phys. Lett., 348, p. 255

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

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

Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320

Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128


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Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2008 Oct 20; 47(20): 9669-9683.
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Ferro A, Costanzo P, Acampa W, Daniele S, Evangelista L, De Marino M, Ricci F, Vassallo S, Petretta M, Cuocolo A
* The IDIS Investigators: Combined Evaluation of Myocardial Perfusion and Left Ventricular Function by Gated SPECT Predicts Severe Coronary Artery Disease in Diabetic Patients (74 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Oct; 35: N/D-N/D.
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (79 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
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Vicidomini C, Comerci M, Salvatore E, Quarantelli M, Varrone A, Evangelista L, Prinster A, Morra VB, Brunetti A, Salvatore M,  Alfano B, Pappata S
* Combined Mri And Pet-18fdg Study In Patients With Primary Progressive (pp) And Relapsing Remitting (rr) Multiple Sclerosis (ms) (172 visite)
Abstract Book Of Dimi/Emil Annual Meeting 2008, 2008 Jun 1; N/D: N/D-N/D.
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Bonomo RP, D'Alessandro F, Grasso G, Impellizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
* Carcinine-beta-cyclodextrin derivatives as scavenger entities of (OH) radicals and SOD-like properties of their copper(II) complexes (102 visite)
Inorg Chim Acta (ISSN: 0020-1693), 2008 May 5; 361(6): 1705-1714.
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Saviano M, De Luca S, Morelli G, Tesauro D, Pedone C
* Preparation and use of cyclic and branched peptides and their labelled derivatives as therapeutic agents, cholecystokinin agonists or antagonists, and diagnostic agents to identify and locate tumours (106 visite)
Patents Official Gazette Of The United States Patent And Trademark Office (ISSN: 0098-1133), 2008 Feb 12; N/D: N/D-N/D.
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Bellia F, Amorini AM, La Mendola D, Vecchio G, Tavazzi B, Giardina B, Di Pietro V, Lazzarino G, Rizzarelli E
* New glycosidic derivatives of histidine-containing dipeptides with antioxidant properties and resistant to carnosinase activity (102 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2008 Feb; 43(2): 373-380.
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Stella S, Pasta V, Soluri A, Chiarini S
* Current role of surgery in the combined treatment of neoplastic diseases (49 visite)
Il Giornale Di Chirurgia (ISSN: 0391-9005), 2008 Jan; 29(1-2): 5-7.
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Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
* Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein (111 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.
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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 (76 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (84 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
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Giuffrida ML, Grasso G, Ruvo M, Pedone C, Saporito A, Marasco D, Pignataro B, Cascio C, Copani A, Rizzarelli E
* Abeta(25-35) And Its C- And/Or N-Blocked Derivatives: Copper Driven Structural Features And Neurotoxicity (140 visite)
Journal Of Neuroscience Research (ISSN: 0360-4012), 2007 Feb 15; 85(3): 623-633.
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Pappalardo G, Milardi D, Magrì A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
* Environmental factors differently affect human and rat IAPP: Conformational preferences and membrane interactions of IAPP17-29 peptide derivatives (137 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2007; 13(36): 10204-10215.
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Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Messina M, Vecchio G
* High selectivity in new chiral separations of dansyl amino acids by cyclodextrin derivatives in electrokinetic chromatography (114 visite)
J Chromatogr A (ISSN: 0021-9673), 2007; 1155(2): 172-179.
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Pappalardo G, Milardi D, Magna A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
* Modelling IAPP's membrane interaction: Conformational preferences and membrane activity of IAPP17-29 peptide derivatives (104 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2007; 88(4): N/D-N/D.
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Sciacca MFM, Milardi D, Pappalardo M, La Rosa C, Grasso DM
* Role of electrostatics in the thermal stability of ubiquitin: A combined DSC and MM study (79 visite)
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2006 Nov; 86(2): 311-314.
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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 (74 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
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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 (83 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
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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 (104 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
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Storto G, Klain M, Paone G, Liuzzi R, Molino L, Marinelli A, Soricelli A, Pace L, Salvatore M
* Combined therapy of Sr-89 and zoledronic acid in patients with painful bone metastases (134 visite)
Bone (ISSN: 8756-3282), 2006 Jul; 39(1): 35-41.
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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 (128 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
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Impellizzeri G, La Mendola D, Magrì A, Maccarrone G, Pappalardo G, Rizzarelli E
* Spectroscopic characterization of PEG-amylin derivatives (92 visite)
Understanding Biology Using Peptides, 2006; N/D: N/D-N/D.
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Rispo A, Imbriaco M, Celentano L, Cozzolino A, Camera L, Mainenti PP, Manguso F, Sabbatini F, D'Amico P, Castiglione F
* Noninvasive diagnosis of small bowel Crohn's disease: Combined use of bowel sonography and Tc-99m-HMPAO leukocyte scintigraphy (99 visite)
Inflamm Bowel Dis (ISSN: 1078-0998, 1536-4844electronic), 2005 Apr; 11(4): 376-382.
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De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (91 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
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La Mendola D, Magrì A, Pappalardo G, Impellizzeri G, Maccarrone G, Rizzarelli E
* Spectroscopic characterization of PEG amylin derivatives (93 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(4): N/D-N/D.
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Impellizzeri G, D'Alessandro F, Pappalardo G, Tringali C
* Synthesis And Structural Characterisation Of Two Novel Diastereoisomeric Naproxen-Appended Beta-Cyclodextrin Derivatives (95 visite)
J Incl Phenom (ISSN: 0923-0750), 2005; 51(3-4): 173-180.
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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 (168 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
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Storto G, Paone G, Ibello F, Klain M, Liuzzi R, Marinelli A, Soricelli A, Pace L, Salvatore M
* Combined therapy of Sr-89 and zoledronic acid in patients with painful bone metastases (92 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2004 Sep; 31: N/D-N/D.
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Aloj L, Panico M, Caraco C, Del Vecchio S, Arra C, Affuso A, Accardo A, Mansi R, Tesauro D, De Luca S, Pedone C, Visentin R, Mazzi U, Morelli G, Salvatore M
* In vitro and in vivo characterization of Indium-111 and Technetium-99m labeled CCK-8 derivatives for CCK-B receptor imaging (99 visite)
Cancer Biotherapy And Radiopharmaceuticals (ISSN: 1084-9785, 1084-4978), 2004 Feb; 19(1): 93-98.
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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 (101 visite)
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
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Spinelli L, Petretta M, Acampa W, He W, Petretta A, Bonaduce D, Cuocolo A
* Prognostic value of combined assessment of regional left ventricular function and myocardial perfusion by dobutamine and rest gated SPECT in patients with uncomplicated acute myocardial infarction (107 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 2003 Jul; 44(7): 1023-1029.
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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 (95 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2003 Mar; 9(3): 156-169.
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Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Vecchio G
* Ligand exchange chiral separations by cyclodextrin derivatives in capillary electrophoresis (103 visite)
Analyst (ISSN: 0003-2654), 2003; 128(2): 134-136.
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Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (120 visite)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
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Petretta M, Vicario ML, Spinelli L, Ferro A, Cuocolo A, Condorelli M, Bonaduce D
* Combined effect of the force-frequency and length-tension mechanisms on left ventricular function in patients with dilated cardiomyopathy (101 visite)
Eur J Heart Fail European Journal Of Heart Failure (ISSN: 1388-9842), 2002 Dec; 4(6): 727-735.
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (90 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
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La Mendola D, Sortino S, Rizzarelli E, Vecchiog
* Synthesis Of New Carnosine Derivatives Of R-Cyclodextrin And Their Hydroxyl Radical Scavanger Ability (82 visite)
Helvetica Chimica Acta, 2002; 85: 1633-1643.
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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 (108 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
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Colasanti A, Kisslinger A, Fabbrocini G, Liuzzi R, Quarto M, Riccio P, Roberti G, Villani F
MS-2 fibrosarcoma characterization by laser induced autofluorescence (81 visite)
Lasers Surg Med (ISSN: 0196-8092print, 0196-8092linking), 2000; 26(5): 441-448.
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Petretta M, Cuocolo A, Nicolai E, Acampa W, Salvatore M, Bonaduce D
Combined assessment of left ventricular function and rest-redistribution regional myocardial thallium-201 activity for prognostic evaluation of patients with chronic coronary artery disease and left ventricular dysfunction (114 visite)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1998 Jul; 5(4): 378-386.
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Pace L, Perrone-Filardi P, Mainenti PP, Prastaro M, Vezzuto P, Varrone A, Crisci T, Cuocolo A, Dellegrottaglie S, Piscione F, Chiariello M, Salvatore M
Combined evaluation of rest-redistribution thallium-201 tomography and low-dose dobutamine echocardiography enhances the identification of viable myocardium in patients with chronic coronary artery disease (92 visite)
Eur J Nucl Med (ISSN: 0340-6997, 1619-7070, 1619-7089), 1998 Jul; 25(7): 744-750.
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De Luca S, Bruno G, Fattorusso R, Isernia C, Pedone C, Morelli G
New synthetic tools for peptide-tetraphenylporphyrin derivatives (77 visite)
International Journal Of Peptide Research And Therapeutics (ISSN: 0929-5666, 1573-3149), 1998 Jul; 5(4): 269-276.
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Cuocolo A, Petretta M, Nicolai E, Acampa W, Varrone A, Bonaduce D, Salvatore M
Prognostic value of combined assessment of left ventricular function and regional myocardial thallium-201 activity in patients with chronic ischemic left ventricular dysfunction (75 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1998 May; 39(5): N/D-N/D.
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Campagna T, Grasso G, Rizzarelli E, Vecchio G
L- and D-cysteine derivatives of β-cyclodextrin: Different molecular recognition properties of their copper(II) complexes for amino acids (111 visite)
Inorg Chim Acta (ISSN: 0020-1693), 1998; 275-276: 395-400.
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Colasanti A, Kisslinger A, Kusch D, Liuzzi R, Mastrocinque M, Montforts FP, Quarto M, Riccio P, Roberti G, Villani F
In vitro photo-activation of newly synthesized chlorin derivatives with red-light-emitting diodes (76 visite)
J Photochem Photobiol B (ISSN: 1011-1344print, 1011-1344linking), 1997 Mar; 38(1): 54-60.
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Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (102 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
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Cucinotta V, Mangano A, Nobile G, Santoro AM, Vecchio G
New platinum(II) complexes of β-cyclodextrin diamine derivatives and their antitumor activity (90 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1993 Nov 15; 52(3): 183-190.
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Gurrieri S, Rizzarelli E, Beach D, Bustamante C
Imaging of kinked configurations of DNA molecules undergoing orthogonal field alternating gel electrophoresis by fluorescence microscopy (66 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 1990 Apr 3; 29(13): 3396-3401.
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Cuocolo A, Esposito S, Volpe M, Celentano L, Brunetti A, Salvatore M
Renal artery stenosis detection by combined Gates' technique and captopril test in hypertensive patients (96 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1989; 30(1): 51-56.
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102 Records (88 escludendo Abstract e Conferenze).
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Impact factor a 5 anni totale: 337.193 (292.388 escludendo Abstract e Conferenze).







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