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A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (50 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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* Combined Mri And Pet-18fdg Study In Patients With Primary Progressive (pp) And Relapsing Remitting (rr) Multiple Sclerosis (ms) (132 visite)
Vicidomini C, Comerci M, Salvatore E, Quarantelli M, Varrone A, Evangelista L, Prinster A, Morra VB, Brunetti A, Salvatore M,  Alfano B, Pappata S
Abstract Book Of Dimi/Emil Annual Meeting 2008, 2008 Jun 1; N/D: N/D-N/D.
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* Carcinine-beta-cyclodextrin derivatives as scavenger entities of (OH) radicals and SOD-like properties of their copper(II) complexes (69 visite)
Bonomo RP, D'Alessandro F, Grasso G, Impellizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Inorg Chim Acta (ISSN: 0020-1693), 2008 May 5; 361(6): 1705-1714.
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* 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 (57 visite)
Saviano M, De Luca S, Morelli G, Tesauro D, Pedone C
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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* New glycosidic derivatives of histidine-containing dipeptides with antioxidant properties and resistant to carnosinase activity (54 visite)
Bellia F, Amorini AM, La Mendola D, Vecchio G, Tavazzi B, Giardina B, Di Pietro V, Lazzarino G, Rizzarelli E
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2008 Feb; 43(2): 373-380.
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* Current role of surgery in the combined treatment of neoplastic diseases (31 visite)
Stella S, Pasta V, Soluri A, Chiarini S
Il Giornale Di Chirurgia (ISSN: 0391-9005), 2008 Jan; 29(1-2): 5-7.
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* 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 (57 visite)
Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (47 visite)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Sep 21; 127(7): N/D-N/D.
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (56 visite)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
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* Abeta(25-35) And Its C- And/Or N-Blocked Derivatives: Copper Driven Structural Features And Neurotoxicity (92 visite)
Giuffrida ML, Grasso G, Ruvo M, Pedone C, Saporito A, Marasco D, Pignataro B, Cascio C, Copani A, Rizzarelli E
Journal Of Neuroscience Research (ISSN: 0360-4012), 2007 Feb 15; 85(3): 623-633.
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* Environmental factors differently affect human and rat IAPP: Conformational preferences and membrane interactions of IAPP17-29 peptide derivatives (97 visite)
Pappalardo G, Milardi D, Magrì A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2007; 13(36): 10204-10215.
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* High selectivity in new chiral separations of dansyl amino acids by cyclodextrin derivatives in electrokinetic chromatography (81 visite)
Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Messina M, Vecchio G
J Chromatogr A (ISSN: 0021-9673), 2007; 1155(2): 172-179.
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* Modelling IAPP's membrane interaction: Conformational preferences and membrane activity of IAPP17-29 peptide derivatives (60 visite)
Pappalardo G, Milardi D, Magna A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2007; 88(4): N/D-N/D.
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* Role of electrostatics in the thermal stability of ubiquitin: A combined DSC and MM study (50 visite)
Sciacca MFM, Milardi D, Pappalardo M, La Rosa C, Grasso DM
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2006 Nov; 86(2): 311-314.
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* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (45 visite)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Chemical Physics Letters (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
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* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (48 visite)
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0021-9606print), 2006 Jul 28; 125(4): 44512-44544.
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* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (69 visite)
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), 2006 Jul 28; 125(4): 44512-44512.
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* Combined therapy of Sr-89 and zoledronic acid in patients with painful bone metastases (109 visite)
Storto G, Klain M, Paone G, Liuzzi R, Molino L, Marinelli A, Soricelli A, Pace L, Salvatore M
Bone (ISSN: 8756-3282), 2006 Jul; 39(1): 35-41.
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* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (101 visite)
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
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* Spectroscopic characterization of PEG-amylin derivatives (55 visite)
Impellizzeri G, La Mendola D, Magrì A, Maccarrone G, Pappalardo G, Rizzarelli E
Understanding Biology Using Peptides, 2006; N/D: N/D-N/D.
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* Noninvasive diagnosis of small bowel Crohn's disease: Combined use of bowel sonography and Tc-99m-HMPAO leukocyte scintigraphy (54 visite)
Rispo A, Imbriaco M, Celentano L, Cozzolino A, Camera L, Mainenti PP, Manguso F, Sabbatini F, D'Amico P, Castiglione F
Inflammatory Bowel Dis (ISSN: 1078-0998), 2005 Apr; 11(4): 376-382.
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* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (62 visite)
De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
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* Spectroscopic characterization of PEG amylin derivatives (59 visite)
La Mendola D, Magrì A, Pappalardo G, Impellizzeri G, Maccarrone G, Rizzarelli E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(4): N/D-N/D.
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* Synthesis And Structural Characterisation Of Two Novel Diastereoisomeric Naproxen-Appended Beta-Cyclodextrin Derivatives (63 visite)
Impellizzeri G, D'Alessandro F, Pappalardo G, Tringali C
J Incl Phenom (ISSN: 0923-0750), 2005; 51(3-4): 173-180.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (126 visite)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
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* Combined therapy of Sr-89 and zoledronic acid in patients with painful bone metastases (63 visite)
Storto G, Paone G, Ibello F, Klain M, Liuzzi R, Marinelli A, Soricelli A, Pace L, Salvatore M
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2004 Sep; 31: N/D-N/D.
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* In vitro and in vivo characterization of Indium-111 and Technetium-99m labeled CCK-8 derivatives for CCK-B receptor imaging (67 visite)
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
Cancer Biotherapy And Radiopharmaceuticals (ISSN: 1084-9785, 1084-4978), 2004 Feb; 19(1): 93-98.
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* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (59 visite)
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
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* 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 (77 visite)
Spinelli L, Petretta M, Acampa W, He W, Petretta A, Bonaduce D, Cuocolo A
Journal Of Nuclear Medicine (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 2003 Jul; 44(7): 1023-1029.
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* The role of segment 32-47 of cholecystokinin receptor type A in CCK8 binding: Synthesis, nuclear magnetic resonance, circular dichroism and fluorescence studies (55 visite)
De Luca S, Ragone R, Bracco C, Digilio G, Tesauro D, Saviano M, Pedone C, Morelli G
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2003 Mar; 9(3): 156-169.
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* Ligand exchange chiral separations by cyclodextrin derivatives in capillary electrophoresis (72 visite)
Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Vecchio G
Analyst (ISSN: 0003-2654), 2003; 128(2): 134-136.
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* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (77 visite)
Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
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* Combined effect of the force-frequency and length-tension mechanisms on left ventricular function in patients with dilated cardiomyopathy (71 visite)
Petretta M, Vicario ML, Spinelli L, Ferro A, Cuocolo A, Condorelli M, Bonaduce D
Eur J Heart Fail European Journal Of Heart Failure (ISSN: 1388-9842), 2002 Dec; 4(6): 727-735.
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* 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 (55 visite)
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
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* Synthesis Of New Carnosine Derivatives Of R-Cyclodextrin And Their Hydroxyl Radical Scavanger Ability (47 visite)
La Mendola D, Sortino S, Rizzarelli E, Vecchiog
Helvetica Chimica Acta, 2002; 85: 1633-1643.
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Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (79 visite)
Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
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MS-2 fibrosarcoma characterization by laser induced autofluorescence (49 visite)
Colasanti A, Kisslinger A, Fabbrocini G, Liuzzi R, Quarto M, Riccio P, Roberti G, Villani F
Lasers Surg Med (ISSN: 0196-8092print, 0196-8092linking), 2000; 26(5): 441-448.
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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 (87 visite)
Petretta M, Cuocolo A, Nicolai E, Acampa W, Salvatore M, Bonaduce D
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1998 Jul; 5(4): 378-386.
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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 (62 visite)
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
Eur J Nucl Med Mol Imaging (ISSN: 0340-6997, 1619-7070, 1619-7089), 1998 Jul; 25(7): 744-750.
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New synthetic tools for peptide-tetraphenylporphyrin derivatives (45 visite)
De Luca S, Bruno G, Fattorusso R, Isernia C, Pedone C, Morelli G
International Journal Of Peptide Research And Therapeutics (ISSN: 0929-5666, 1573-3149), 1998 Jul; 5(4): 269-276.
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Prognostic value of combined assessment of left ventricular function and regional myocardial thallium-201 activity in patients with chronic ischemic left ventricular dysfunction (47 visite)
Cuocolo A, Petretta M, Nicolai E, Acampa W, Varrone A, Bonaduce D, Salvatore M
Journal Of Nuclear Medicine (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1998 May; 39(5): N/D-N/D.
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L- and D-cysteine derivatives of β-cyclodextrin: Different molecular recognition properties of their copper(II) complexes for amino acids (77 visite)
Campagna T, Grasso G, Rizzarelli E, Vecchio G
Inorg Chim Acta (ISSN: 0020-1693), 1998; 275-276: 395-400.
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In vitro photo-activation of newly synthesized chlorin derivatives with red-light-emitting diodes (47 visite)
Colasanti A, Kisslinger A, Kusch D, Liuzzi R, Mastrocinque M, Montforts FP, Quarto M, Riccio P, Roberti G, Villani F
J Photochem Photobiol B (ISSN: 1011-1344print, 1011-1344linking), 1997 Mar; 38(1): 54-60.
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Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (65 visite)
Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
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New platinum(II) complexes of β-cyclodextrin diamine derivatives and their antitumor activity (57 visite)
Cucinotta V, Mangano A, Nobile G, Santoro AM, Vecchio G
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1993 Nov 15; 52(3): 183-190.
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Imaging of kinked configurations of DNA molecules undergoing orthogonal field alternating gel electrophoresis by fluorescence microscopy (38 visite)
Gurrieri S, Rizzarelli E, Beach D, Bustamante C
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 1990 Apr 3; 29(13): 3396-3401.
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Renal artery stenosis detection by combined Gates' technique and captopril test in hypertensive patients (61 visite)
Cuocolo A, Esposito S, Volpe M, Celentano L, Brunetti A, Salvatore M
Journal Of Nuclear Medicine (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1989; 30(1): 51-56.
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100 Records (86 escludendo Abstract e Conferenze).
Impact factor totale: 309.795 (268.728 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 333.966 (289.161 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "combined" OR [btitle] "femtosecond" OR [btitle] "fluorescence" OR [btitle] "derivatives") AND NOT [id] = 12544)







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