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Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (80 visite)

Stendardo E, Avila FJA, Santoro F, Improta R

J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.

Tipo di articolo: Journal Article,

Impact factor: 5.389

Impact factor a 5 anni: 5.936


Parole chiave: Non disponibili.

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84869008455&partnerID=40&md5=24396480da8414d376588b3f8719a14d

The absorption and emission spectra of dithiophene have been computed in different environments (gas phase, apolar, and polar solvents) and at different temperatures, including Duschinsky, temperature and solvent effects at full ab initio level, and considering the anharmonicity of the double well potential associated with the inter-ring torsional mode. The computed spectra are in very good agreement with the experimental ones, allowing for a complete assignment of the main vibrational features. Five different density functionals (BLYP, B3LYP, CAM-B3LYP, BHLYP, and PBE0) have been tested, and CAM-B3LYP and PBE0 are the most accurate. © 2012 American Chemical Society.
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Pellegrino T, Daniele S, Acampa W, Storto G, Petretta MP, Xhoxhi E, Gallicchio R, Nappi C, Petretta M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2010 Oct; 37: N/D-N/D.
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* Prognostic role of myocardial single photon emission computed tomography in the elderly (84 visite)
Perrone-Filardi P, Costanzo P, Dellegrottaglie S, Gargiulo P, Ruggiero D, Savarese G, Parente A, D'Amore C, Cuocolo A, Chiariello M
J Nucl Cardiol (ISSN: 1532-6551, 1071-3581, 1532-6551electronic), 2010 Apr; 17(2): 310-315.
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (79 visite)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
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* Assessment of the arterial input function for estimation of coronary flow reserve by single photon emission computed tomography: comparison of two different approaches (1779 visite)
Storto G, Soricelli A, Pellegrino T, Petretta M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7089, 1619-7070, 0340-6997), 2009 Dec; 36(12): 2034-2041.
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* Comparison Between Coronary Artery Plaque Measures by Multidetector Computed Tomography and Myocardial Perfusion by Single-Photon Emission Computed Tomography in Patients With Suspected Coronary Artery Disease (68 visite)
Evangelista L, Daniele S, Acampa W, Imbriaco M, Pellegrino T, Messalli G, Xhoxhi E, Pagano C, Fiumara G, Di Giorgio E, Simeone R, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2009 Sep; 36: N/D-N/D.
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* Incremental prognostic value of cardiac single-photon emission computed tomography after nitrate administration in patients with ischemic left ventricular dysfunction (98 visite)
Evangelista L, Acampa W, Petretta M, Ferro A, Ricci F, Luongo L, Daniele S, Punzo G, Cuocolo A
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 2009 Feb; 16(1): 38-44.
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (81 visite)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
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* Coronary Artery Plaque Measures by Multidetector Computed Tomography - vs - Myocardial Perfusion by Single-Photon Emission Computed Tomography in Patients With Suspected Coronary Artery Disease (62 visite)
Evangelista L, Daniele S, Acampa W, Imbriaco M, Pellegrino T, Messalli G, Xhoxhi E, Pagano C, Fiumara G, Di Giorgio E, Simeone R, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Oct; 35: N/D-N/D.
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* Incremental Prognostic Value of Cardiac Single-photon Emission Computed Tomography After Nitrate Administration in Patients With Ischemic Left Ventricular Dysfunction (72 visite)
Ricci F, Evangelista L, Acampa W, Ferro A, Luongo L, De Falco T, De Marino M, Daniele S, Petretta MP, Punzo G, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Oct; 35: N/D-N/D.
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* Stress Cardiac Single-photon Emission Computed Tomographic Imaging After Coronary Artery Bypass Surgery for Risk Stratification and Estimation of Time to Cardiac Events (61 visite)
Evangelista L, Acampa W, Ricci F, Daniele S, Luongo L, De Falco T, De Marino M, Petretta MP, Nappi G, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Oct; 35: N/D-N/D.
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* Stress cardiac single-photon emission computed tomographic imaging late after coronary artery bypass surgery for risk stratification and estimation of time to cardiac events (83 visite)
Acampa W, Petretta M, Evangelista L, Nappi G, Luongo L, Petretta MP, Cuocolo A
J Thorac Cardiovasc Surg (ISSN: 0022-5223, 1097-685x), 2008 Jul; 136(1): 46-51.
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* Assessment of coronary flow reserve using single photon emission computed tomography with technetium 99m-labeled tracers (124 visite)
Petretta M, Soricelli A, Storto G, Cuocolo A
J Nucl Cardiol (ISSN: 1532-6551, 1071-3581, 1532-6551electronic), 2008 May; 15(3): 456-465.
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* Imaging the norepinephrine transporter with positron emission tomography: Initial human studies with (S, S)-[18F]FMeNER-D2 (88 visite)
Takano A, Gulyas B, Varrone A, Karlsson P, Schou M, Airaksinen AJ, Vandenhende F, Tauscher J, Halldin C
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Jan; 35(1): 153-157.
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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 (104 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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* Single-Photon Emission Computed Tomography After Nitrate Administration Predicts Cardiac Events in Patients With Previous Myocardial Infarction and Left Ventricular Dysfunction (70 visite)
Acampa W, Evangelista L, Sorrentino AR, Petretta M, Luongo L, Cuocolo A
J Card Fail (ISSN: 1071-9164, 1532-8414), 2007 Nov; 13(9): 765-768.
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* Comparison Between Dobutamine Echocardiography and Single-Photon Emission Computed Tomography for Interpretive Reproducibility (83 visite)
Ferro A, Pellegrino T, Spinelli L, Acampa W, Petretta M, Cuocolo A
Am J Cardiol (ISSN: 0002-9149), 2007 Oct 15; 100(8): 1239-1244.
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* Comparison of the prognostic value of baseline and nitrate single-photon emission computed tomography Imaging in patients with ischemic left ventricular dysfunction (93 visite)
Evangelista L, Acampa W, Sorrentino AR, Luongo L, Petretta M, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2007 Oct; 34: N/D-N/D.
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* Direct comparison between post-stress left ventricular ejection fraction by gated single-photon emission computed tomography and equilibrium Radionuclide angiography (74 visite)
Caprio MG, Acampa W, Petretta M, Accardo D, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2007 Oct; 34: N/D-N/D.
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* Usefulness of stress cardiac single-photon emission computed tomography imaging late after percutaneous coronary intervention for assessing cardiac events and time to such events (84 visite)
Evangelista L, Acampa W, Petretta M, Liuzzi R, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2007 Oct; 34: N/D-N/D.
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* Usefulness of Stress Cardiac Single-Photon Emission Computed Tomographic Imaging Late After Percutaneous Coronary Intervention for Assessing Cardiac Events and Time to Such Events (89 visite)
Acampa W, Evangelista L, Petretta M, Liuzzi R, Cuocolo A
Am J Cardiol (ISSN: 0002-9149), 2007 Sep 1; 100(3): 436-441.
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* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (108 visite)
Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
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* Randomized comparison of consolidation radiation versus observation in bulky Hodgkin's lymphoma with post-chemotherapy negative positron emission tomography scans (115 visite)
Picardi M, De Renzo A, Pane F, Nicolai E, Pacelli R, Salvatore M, Rotoli B
Leuk Lymphoma (ISSN: 1042-8194), 2007 Sep; 48(9): 1721-1727.
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* High resolution small animal single photon emission computed tomography: Uptake of [99mTc]bombesin and [123I]ioflupane by rat brain (112 visite)
Scopinaro F, Massari R, Varvarigou AD, D'Alessandria C, Trotta C, Di Santo GP, Soluri A
Q J Nucl Med Mol Imaging (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2007 Jun; 51(2): 204-210.
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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (71 visite)
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (78 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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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (83 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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* Comparison of prognostic value of Tc-99m tetrofosmin single-photon emission computed tomography after nitrate administration-vs-metabolic imaging by positron emission tomography in patients with ischemic left ventricular dysfunction (71 visite)
Acampa W, Mainolfi C, Ferro A, Ricci F, Evangelista L, Petretta MP, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2006 Sep; 33: N/D-N/D.
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* 18F-fluorodeoxyglucose positron emission tomography/computed tomography in the evaluation of early response in a primary hepatic lymphoma (72 visite)
De Renzo A, Perna F, Persico M, Mainolfi C, Pace L
British Journal Of Haematology (ISSN: 0007-1048, 0007-1048linking), 2006 Jun; 133(6): 580-580.
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* Comparison of Prognostic Value of Negative Dobutamine Stress Echocardiography vs Single Photon Emission Computed Tomography After Acute Myocardial Infarction (94 visite)
Acampa W, Spinelli L, Sorrentino AR, Capacchione D, Paone G, Petretta M, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2005 Sep; 32: N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Comparison of prognostic value of negative dobutamine stress echocardiography versus single-photon emission computed tomography after acute myocardial infarction (85 visite)
Acampa W, Spinelli L, Sorrentino AR, Capacchione D, Paone G, Petretta M, Salvatore M, Cuocolo A
Am J Cardiol (ISSN: 0002-9149), 2005 Jul 1; 96(1): 13-16.
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* Comparision Of Prognostic Value Of Negative Dobutamine Stress Echocardiography Vesus Single-Photon Emission Computed Tomography After Acute Myocardial Infraction (81 visite)
Acampa W, Spinelli L, Petretta M, Cuocolo A, Salvatore M
American Journal Of Cardiology, 2005; 96: 13-16.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (155 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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* Granulocytic sarcoma of the breast in a patient with acute myeloblastic leukemia in remission (64 visite)
Imbriaco M, Di Nuzzo L, Riccardi A, Vicenzo E, Fulciniti F, Sodano A
Eur J Radiol Extra, 2003; 47(1): 17-21.
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* Nuclear medicine and positron emission tomography imaging in cardiology (174 visite)
Cuocolo A, Acampa W, Evangelista L
Nucl Med Rev (ISSN: 1506-9680), 2003; 6(1): 59-63.
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* Method For Preparing Digital Image For Realizing Bimorphic Multicompartmental Phantom Used In E. G. Positron Emission Tomography, Involves Verifying Adjacency Of Voxels For Defining Connected Volume Of Tissue (162 visite)
Alfano B, Prinster A, Quarantelli M
Patent Office, 2002; N/D: N/D-N/D.
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* Absolute quantification by positron emission tomography of the endogenous ligand (82 visite)
Delforge J, Bottlaender M, Pappata S, Loc'h C, Syrota A
J Cereb Blood Flow Metab (ISSN: 0271-678x), 2001 May; 21(5): 613-630.
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Cerebral blood flow in spinocerebellar degenerations: a single photon emission tomography study in 28 patients (83 visite)
De Michele G, Mainenti PP, Soricelli A, Di Salle F, Salvatore E, Longobardi MR, Postiglione A, Salvatore M, Filla A
J Neurol (ISSN: 0340-5354, 1432-1459, 1432-1459electronic), 1998 Sep; 245(9): 603-608.
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Direct comparison of technetium 99m-sestamibi and technetium 99m-tetrofosmin cardiac single photon emission computed tomography in patients with coronary artery disease (93 visite)
Acampa W, Cuocolo A, Sullo P, Varrone A, Nicolai E, Pace L, Petretta M, Salvatore M
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 1998 May; 5(3): 265-274.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Positron-emission tomography with fluorine-18-deoxyglucose in the staging and control of patients with lymphoma. Comparison with clinico-radiologic assessment (73 visite)
Mainolfi C, Maurea S, Varrella P, Alaia C, Imparato C, Alfano B, Abate G, Bazzicalupo L
Radiol Med (ISSN: 1826-6983, 0033-8362, 1826-6983electronic), 1998 Jan; 95(1-2): 98-104.
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Changes in cerebral blood flow during cognitive activation evaluated by single photon emission computed tomography in patients with Alzheimer's disease (84 visite)
Postiglione A, Soricelli A, Grossi D, Romano M, Mainenti PP, Ruocco A, Fragrassi N, Chiacchio L, Milan G, De Chiara S, Brunetti A
Alzheimer S Res (ISSN: 1356-918x), 1997 Jun; 3(3): 93-99.
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Positron Emission Tomography (pet) With Fludeoxyglucose F 18 In The Study Of Adrenal Masses: Comparison Of Benign And Malignant Lesions (69 visite)
Maurea S, Mainolfi C, Wang H, Varrella P, Panico M, Klain M, Rossi R, Cremona F, Bazzicalupo L, Salvatore M
Radiol Med, 1996 Dec; 92(6): 782-787.
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Different thallium-201 single-photon emission tomographic patterns in benign and aggressive meningiomas (120 visite)
Tedeschi E, Soricelli A, Brunetti A, Romano M, Bucciero A, Iaconetta G, Alfieri A, Postiglione A, Salvatore M
Eur J Nucl Med Mol Imaging (ISSN: 0340-6997, 1619-7070, 1619-7089), 1996 Nov; 23(11): 1478-1484.
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Evaluation of brain perfusion with high resolution single photon emission tomography in the diagnosis of brain death (88 visite)
Soricelli A, Mainenti PP, Leone D, Discepolo A, Romano M, Varrone A, Servillo G, Serio S, Brunetti A, Salvatore M
Minerva Anestesiol (ISSN: 0375-9393), 1996 Jun; 62(6): 209-212.
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EFFECT OF ADENOSINE ON CEREBRAL BLOOD-FLOW AS EVALUATED BY SINGLE-PHOTON EMISSION COMPUTED-TOMOGRAPHY IN NORMAL SUBJECTS AND IN PATIENTS WITH OCCLUSIVE CAROTID DISEASE - A COMPARISON WITH ACETAZOLAMIDE (70 visite)
Soricelli A, Postiglione A, Cuocolo A, De Chiara S, Ruocco A, Brunetti A, Salvatore M, Ell PJ
Stroke (ISSN: 0039-2499), 1995 Sep; 26(9): 1572-1576.
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Single-photon emission tomography and magnetic resonance imaging in AIDS patients without focal neurological deficits (80 visite)
TEDESCHI E, BRUNETTI A, SORICELLI A, COVELLI E, PAONE G, ALFANO B, CASTELLI L, OREFICE G, CATALDO P, SALVATORE M
Neuroradiology 1994, 1994; N/D: N/D-N/D.
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MENSTRUAL EPILEPSY - DIAGNOSTIC CHARACTERIZATION BY POSITRON EMISSION TOMOGRAPHY AND QUANTITATIVE EEG (83 visite)
BRUNETTI A, TEDESCHI G, SORICELLI A, SALVIA S, ALFANO B, COVELLI E, ALOJ L, BONAVITA V, SALVATORE M
Neuroradiologia 1992 Vol Ii, 1992; N/D: N/D-N/D.
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Quantitative assessment of blood-brain barrier permeability in multiple sclerosis using 68-Ga-EDTA and positron emission tomography (77 visite) (PDF 116 visite)
Pozzilli C, Bernardi S, Mansi L, Picozzi P, Iannotti F, Alfano B, Bozzao L, Lenzi GL, Salvatore M, Conforti P
J Neurol Neurosurg Psychiatry (ISSN: 0022-3050), 1988 Sep; 51(8): 1058-1062.
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The use of single-photon emission computed tomography in cardiology (87 visite)
Salvatore M, López-Majano V, Pace L, Alfano B
Kardiologiia (ISSN: 0022-9040), 1988 Sep; 28(8): 34-36.
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Single photon emission computerized tomography analysis of ultrafiltration (112 visite)
Memoli B, Cianciaruso B, Lus G, Bisesti V, Andreucci VE, Drioli E, Iorio G, Filosa M, Salvatore M, Alfano B
Dial Transplant (ISSN: 0090-2934), 1987; 16(11): 619-621.
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74 Records (58 escludendo Abstract e Conferenze).
Impact factor totale: 252.904 (193.521 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 266.986 (206.429 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Vibrationally" OR [btitle] "resolved" OR [btitle] "absorption" OR [btitle] "emission") AND NOT [id] = 10625)







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