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

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 (345 views visite)

Santoro F, Lami A, Improta R, Bloino J, Barone V

J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.

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Paper type Tipo di articolo: Abstract, Conference,

Impact factor: 3.149, 5-year impact factor Impact factor a 5 anni: 3.121

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449093077&partnerID=40&md5=f8019c35a6f1b9737cfea309ee6046f2

Keywords Parole chiave: Absorption, Calculations, Computational Methods, Dipole Moment, Molecular Structure, Numerical Methods, Photoacoustic Effect, Computational Burden, Finite Temperatures, Franck-Condon, General (co), Herzberg Teller Effect, Large Molecules, Linear Dependences, Nuclear Coordinates, Optical Spectrum, Sizable Molecules, Spectra (co), Transition-Dipole Moments, Vibrational States, Vibrationally Resolved, Method Of Moments, Porphyrin, Algorithm, Article, Chemistry, Computer Simulation, Spectrofluorometry, Spectrometry, Fluorescence,

Affiliations Affiliazioni:

*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, INSTM-Village, Universit̀ Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

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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

The authors extend their recent method for the computation of vibrationally resolved optical spectra of large molecules, including both the Duschinsky rotation and the effect of finite temperature in the framework of the Franck-Condon (FC) approximation, to deal with the more general case of the Herzberg-Teller (HT) model, where also the linear dependence of the transition dipole moment on the nuclear coordinates is taken into account. This generalization allows us to investigate weak and vibronically allowed transitions by far extending the range of application of the method. The calculation of the spectra of sizable molecules is computationally demanding because of the huge number of final vibrational states that must be taken into account, and the inclusion of HT terms further increases the computational burden. The method presented here automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a modest computational requirement. The effectiveness of the method is illustrated by computing the HT absorption and fluorescence Qx spectra of free-base porphyrin both at T=0 K and at room temperature, performing for the first time an exact treatment of vibrations in harmonic approximation. Qx spectra are compared to experiments and FC/HT interferences are analyzed in detail. © 2008 American Institute of Physics.

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

Your query Interrogazione effettuata: [atitle, adesc, keywords] "Absorption" OR [atitle, adesc, keywords] "Calculations" OR [atitle, adesc, keywords] "Dipole Moment" OR [atitle, adesc, keywords] "Franck-Condon" OR [atitle, adesc, keywords] "General (co)" OR [atitle, adesc, keywords] "Spectra (co)" OR [atitle, adesc, keywords] "Porphyrin" OR [atitle, adesc, keywords] "Algorithm"

Your query Interrogazione effettuata: [atitle, adesc, keywords] "Absorption" OR [atitle, adesc, keywords] "Calculations" OR [atitle, adesc, keywords] "Dipole Moment" OR [atitle, adesc, keywords] "Franck-Condon" OR [atitle, adesc, keywords] "General (co)" OR [atitle, adesc, keywords] "Spectra (co)" OR [atitle, adesc, keywords] "Porphyrin" OR [atitle, adesc, keywords] "Algorithm"

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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

Your query Interrogazione effettuata: [btitle, keywords] "Absorption" [btitle, keywords] "Calculations" [btitle, keywords] "Dipole Moment" [btitle, keywords] "Franck-Condon" [btitle, keywords] "General (co)" [btitle, keywords] "Spectra (co)" [btitle, keywords] "Porphyrin" [btitle, keywords] "Algorithm"

Your query Interrogazione effettuata: [btitle, keywords] "Absorption" [btitle, keywords] "Calculations" [btitle, keywords] "Dipole Moment" [btitle, keywords] "Franck-Condon" [btitle, keywords] "General (co)" [btitle, keywords] "Spectra (co)" [btitle, keywords] "Porphyrin" [btitle, keywords] "Algorithm"

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Martinez-fernandez L, Improta R
* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (202 visite)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
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Tomasello MF, Nardon C, Lanza V, Di Natale G, Pettenuzzo N, Salmaso S, Milardi D, Caliceti P, Pappalardo G, Fregona D
* New comprehensive studies of a gold(III) Dithiocarbamate complex with proven anticancer properties: Aqueous dissolution with cyclodextrins, pharmacokinetics and upstream inhibition of the ubiquitin-proteasome pathway (284 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2017 Jun 19; 138: 115-127.
Impact Factor: 4.816
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (191 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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Longo DL, Moustaghfir FZ, Zerbo A, Consolino L, Anemone A, Bracesco M, Aime S
* EXCI-CEST: Exploiting pharmaceutical excipients as MRI-CEST contrast agents for tumor imaging (216 visite)
Int J Pharm (ISSN: 0378-5173, 1873-3476), 2017; 525(1): 275-281.
Impact Factor: 3.862
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Monti S, Cocozza S, Borrelli P, Straub S, Ladd ME, Salvatore M, Tedeschi E, Palma G
* MAVEN: An Algorithm for Multi-Parametric Automated Segmentation of Brain Veins from Gradient Echo Acquisitions (133 visite) (PDF 165 visite)
Ieee T Med Imaging (ISSN: 0278-0062), 2017; 36(5): 1054-1065.
Impact Factor: 6.131
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Esposito R, Calvanese L, Cucciolito ME, D'Auria G, Falcigno L, Fiorini V, Pezzella P, Roviello G, Stagni S, Talarico G, Ruffo F
* Oxidative coupling of imino, amide platinum(II) complexes yields highly conjugated blue dimers (112 visite)
Organometallics (ISSN: 0276-7333), 2017; 36(2): 384-390.
Impact Factor: 4.051
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (158 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
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Sholokh M, Improta R, Mori M, Sharma R, Kenfack C, Shin D, Voltz K, Stote RH, Zaporozhets OA, Botta M, Tor Y, Mely Y
* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (199 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2016 Jun 8; N/D: N/D-N/D.
Impact Factor: 11.994
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Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (165 visite)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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Monti S, Borrelli P, Cocozza S, Straub S, Ladd ME, Salvatore M, Mancini M, Tedeschi E, Palma G
* Assessment of an automated vein segmentation algorithm for MRI brain acquisitions at different field strengths (316 visite) (PDF 167 visite)
6th Annual Meeting Of The International Society For Neurovascular Disease, 2016 Apr; N/D: N/D-N/D.
Impact Factor: 0
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Monti S, Borrelli P, Cocozza S, Salvatore M, Mancini M, Tedeschi E, Palma G
* Multi-parametric algorithm for the automated segmentation of brain vein (290 visite) (PDF 165 visite)
6th Annual Meeting Of The International Society For Neurovascular Disease, 2016 Apr; N/D: N/D-N/D.
Impact Factor: 0
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Langella E, D'Ambrosio K, D'Ascenzio M, Carradori S, Monti SM, Supuran CT, De Simone G
* A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases (212 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 4; 22(1): 97-100.
Impact Factor: 5.317
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Santoro AM, Cunsolo A, D'Urso A, Sbardella D, Tundo GR, Ciaccio C, Coletta M, Diana D, Fattorusso R, Persico M, Di Dato A, Fattorusso C, Milardi D, Purrello R
* Cationic porphyrins are tunable gatekeepers of the 20S proteasome (590 visite) (PDF 215 visite)
Chem Sci (ISSN: 2041-6520, 2041-6520linking, 2041-6520print), 2016; 7(2): 1286-1297.
Impact Factor: 8.668
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Granata D, Amato U, Alfano B
* MRI denoising by nonlocal means on multi-GPU (262 visite)
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.
Impact Factor: 2.01
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Palma G, Tedeschi E, Borrelli P, Cocozza S, Russo C, Liu S, Ye Y, Comerci M, Alfano B, Salvatore M, Haacke EM, Mancini M
* A Novel Multiparametric Approach to 3D Quantitative MRI of the Brain (504 visite) (PDF 235 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2015 Aug 18; 10(8): e0134963-e0134963.
Impact Factor: 3.057
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Borrelli P, Palma G, Tedeschi E, Cocozza S, Comerci M, Alfano B, Haacke EM, Salvatore M
* Improving Signal-to-Noise Ratio in Susceptibility Weighted Imaging: A Novel Multicomponent Non-Local Approach (358 visite) (PDF 213 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2015 Jun 1; 10(6): e0126835-e0126835.
Impact Factor: 3.057
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Vitale R, Lista L, Cerrone C, Caserta G, Chino M, Maglio O, Nastri F, Pavone V, Lombardi A
* An artificial heme-enzyme with enhanced catalytic activity: evolution, functional screening and structural characterization (341 visite)
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2015 Apr 22; 13(17): 4859-4868.
Impact Factor: 3.559
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Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (325 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (325 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
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Monti S, Palma G, Tedeschi E, Borrelli P, Cocozza S, Salvatore M, Mancini M
* MULTIPARAMETRIC AUTOMATED SEGMENTATION OF BRAIN VEINS (336 visite)
Veins And Lymphatics (ISSN: 2279-7483), 2015; 4(s1): 13-13.
Impact Factor: 0
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Di Fiore A, Alterio V, Monti SM, De Simone G, D’Ambrosio K
* Thermostable carbonic anhydrases in biotechnological applications (315 visite)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(7): 15456-15480.
Impact Factor: 3.257
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Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (257 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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Di Lelio I, Caccia S, Coppola M, Buonanno M, Di Prisco G, Varricchio P, Franzetti E, Corrado G, Monti SM, Rao R, Casartelli M, Pennacchio F
* A virulence factor encoded by a polydnavirus confers tolerance to transgenic tobacco plants against lepidopteran larvae, by impairing nutrient absorption (339 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014 Dec 1; 9(12): N/D-N/D.
Impact Factor: 3.234
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Monti S, Palma G, Ragucci M, Mannelli L, Mancini M, Prinster A
* Optimization of tagged MRI for quantification of liver stiffness using computer simulated data (248 visite) (PDF 175 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014 Oct 31; 9(10): e111852-e111852.
Impact Factor: 3.234
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Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (198 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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Borrelli P, Palma G, Tedeschi E, Cocozza S, Russo C, Comerci M, Alfano B, Haacke EM, Salvatore M
* Improving SNR in Susceptibility Weighted Imaging by a NLM-based denoising scheme (343 visite) (PDF 219 visite)
2014 Ieee Int Conf Imaging Syst Tech Proc (ISSN: 9781-479967483), 2014 Oct; 10.1109/IST.2014: 346-350.
Impact Factor: 0
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Engelen M, Lombardi A, Vitale R, Lista L, Maglio O, Pavone V, Nastri F
* Branched porphyrins as functional scaffolds for multisite bioconjugation (261 visite)
Biotechnol Appl Bioc (ISSN: 0885-4513), 2014 Sep 21; N/D: N/D-N/D.
Impact Factor: 1.362
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (258 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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Conson M, Cella L, Pacelli R, Comerci M, Liuzzi R, Salvatore M, Quarantelli M
* Automated delineation of brain structures in patients undergoing radiotherapy for primary brain tumors: From atlas to dose-volume histograms (648 visite) (PDF 348 visite)
Radiother Oncol (ISSN: 0167-8140, 1879-0887), 2014 Sep; 112(3): 326-331.
Impact Factor: 4.363
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Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (282 visite)
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Impact Factor: 1.545
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Galdiero S, Falanga A, Vitiello M, Grieco P, Caraglia M, Morelli G, Galdiero M
* Exploitation of viral properties for intracellular delivery (400 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617linking), 2014 Jul; 20(7): 468-478.
Impact Factor: 1.546
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (204 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (179 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Borrelli P, Palma G, Comerci M, Alfano B
* Unbiased noise estimation and denoising in parallel magnetic resonance imaging (352 visite) (PDF 232 visite)
Icassp - Ieee International Conference On Acoustics - Speech And Signal Processing - Proceedings (ISSN: 1520-6149, 1520-61499781479928927), 2014 May; 10.1109/ICASSP.201: 1230-1234.
Impact Factor: 0
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Zhang Y, Improta R, Kohler B
Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (175 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
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Vicari C, Saraiva IH, Maglio O, Nastri F, Pavone V, Louro RO, Lombardi A
* Artificial heme-proteins: determination of axial ligand orientations through paramagnetic NMR shifts (219 visite)
Chem Commun (ISSN: 1359-7345, 1364-548x, 1364-548xelectronic), 2014; 50(29): 3852-3855.
Impact Factor: 6.834
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Improta R, Vitagliano L, Esposito L
* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (185 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
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Ferro A, Petretta M, Acampa W, Fiumara G, Daniele S, Petretta MP, Cantoni V, Cuocolo A
* Post-stress left ventricular ejection fraction drop in patients with diabetes: A gated myocardial perfusion imaging study (249 visite)
Bmc Cardiovasc Disor (ISSN: 1471-2261), 2013 Nov 14; 13: 99-99.
Impact Factor: 1.5
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Pedicini P, Fiorentino A, Improta G, Nappi A, Salvatore M, Storto G
* Estimate of the accelerated proliferation by protein tyrosine phosphatase (PTEN) over expression in postoperative radiotherapy of head and neck squamous cell carcinoma (234 visite)
Clin Transl Oncol (ISSN: 1699-048x), 2013 Nov; 15(11): 919-924.
Impact Factor: 1.6
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Acampa W, Petretta MP, Daniele S, Perrone-Filardi P, Petretta M, Cuocolo A
* Myocardial perfusion imaging after coronary revascularization: A clinical appraisal (232 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2013 Sep; 40(8): 1275-1282.
Impact Factor: 5.217
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Cammisa M, Correra A, Andreotti G, Cubellis MV
* Identification and analysis of conserved pockets on protein surfaces (284 visite)
Bmc Bioinformatics (ISSN: 1471-2105), 2013 Apr 22; 14: S9-S9.
Impact Factor: 2.672
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Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (273 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
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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 (348 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 (219 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Petretta M, Acampa W, Daniele S, Petretta MP, Nappi C, Assante R, Zampella E, Costanzo P, Perrone-Filardi P, Cuocolo A
* Transient ischemic dilation in SPECT myocardial perfusion imaging for prediction of severe coronary artery disease in diabetic patients (390 visite)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 2013 Feb; 20(1): 45-52.
Impact Factor: 2.645
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Pannuzzo M, Raudino A, Milardi D, La Rosa C, Karttunen M
* α-Helical structures drive early stages of self-assembly of amyloidogenic amyloid polypeptide aggregate formation in membranes (343 visite)
Sci Rep (ISSN: 2045-2322, 2045-2322electronic, 2045-2322linking), 2013; 3: N/D-N/D.
Impact Factor: 5.078
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Cesarelli M, Bifulco P, Romano M, Fratini A, D'Addio G, Clemente F
* Spline interpolation to evaluate foveation parameters in Congenital Nystagmus recordings (145 visite)
2013 E Health And Bioengineering Conference, 2013; N/D: N/D-N/D.
Impact Factor: 0
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Cella L, Liuzzi R, Conson M, D'Avino V, Salvatore M, Pacelli R
* Development of multivariate NTCP models for radiation-induced hypothyroidism: A comparative analysis (351 visite) (PDF 199 visite)
Radiat Oncol Radiation Oncology (ISSN: 1748-717x), 2012 Dec 27; 7(1): 224-224.
Impact Factor: 2.107
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Selvan SE, Amato U, Gallivan KA, Qi C, Carfora MF, Larobina M, Alfano B
* Descent algorithms on oblique manifold for source-adaptive ICA contrast (285 visite) (PDF 187 visite)
Ieee Trans Neural Networks Learn Sys (ISSN: 2162-237x, 2162-2388), 2012 Dec; 23(12): 1930-1947.
Impact Factor: 3.766
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Petretta M, Cuocolo A
Prediction models for risk classification in cardiovascular disease (264 visite)
Eur J Nucl Med (ISSN: 1619-7089, 1619-7070, 0340-6997), 2012 Dec; 39(12): 1959-1969.
Impact Factor: 5.114
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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 (291 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 (336 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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Sasaki T, Ito H, Kimura Y, Arakawa R, Takano H, Seki C, Kodaka F, Fujie S, Takahata K, Nogami T, Suzuki M, Fujiwara H, Takahashi H, Nakao R, Fukumura T, Varrone A, Halldin C, Nishikawa T, Suhara T
* Quantification of dopamine transporter in human brain using PET with 18F-FE-PE2I (310 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 2012 Jul; 53(7): 1065-1073.
Impact Factor: 5.774
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Santoro AM, Lo Giudice MC, D'Urso A, Lauceri R, Purrello R, Milardi D
* Cationic porphyrins are reversible proteasome inhibitors (362 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Jun 27; 134(25): 10451-10457.
Impact Factor: 10.677
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Greco A, Petretta MP, Larobina M, Gargiulo S, Panico M, Nekolla SG, Esposito G, Petretta M, Brunetti A, Cuocolo A
* Reproducibility and accuracy of non-invasive measurement of infarct size in mice with high-resolution PET/CT (312 visite)
J Nucl Cardiol (ISSN: 1532-6551, 1071-3581, 1532-6551electronic), 2012 Jun; 19(3): 492-499.
Impact Factor: 2.847
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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 (265 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 (216 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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Cantisani M, Vitiello M, Falanga A, Finamore E, Galdiero M, Galdiero S
* Peptides complementary to the active loop of porin P2 from Haemophilus influenzae modulate its activity (393 visite)
Int J Nanomed (ISSN: 1178-2013, 1176-9114, 1178-2013electronic), 2012; 7: 2361-2371.
Impact Factor: 3.463
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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 (199 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 (185 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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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 (274 visite)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
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Grasso GI, Arena G, Bellia F, Maccarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E
* Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates (369 visite)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Sep 16; 17(34): 9448-9455.
Impact Factor: 5.925
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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 (318 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Alfano B, Comerci M, Larobina M, Prinster A, Hornak JP, Selvan SE, Amato U, Quarantelli M, Tedeschi G, Brunetti A, Salvatore M
* An MRI digital brain phantom for validation of segmentation methods (397 visite) (PDF 625 visite)
Med Image Anal (ISSN: 1361-8415, 1361-8423, 1361-8415linking), 2011 Jun; 15(3): 329-339.
Impact Factor: 4.424
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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 (223 visite)
Biomacromolecules (ISSN: 1525-7797), 2011 Jun; 12(6): 2311-2318.
Impact Factor: 5.479
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Tabbì G, Di Mauro G, Purrello R, Bonomo RP
* Electrochemical characterization of ordered arrays of metallo-porphyrins in aqueous solution (286 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Apr 28; 40(16): 4223-4229.
Impact Factor: 3.838
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Nastri F, Lista L, Ringhieri P, Vitale R, Faiella M, Andreozzi C, Travascio P, Maglio O, Lombardi A, Pavone V
* A Heme-Peptide Metalloenzyme Mimetic with Natural Peroxidase-Like Activity (346 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2011 Apr; 17(16): 4444-4453.
Impact Factor: 5.925
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Lusso P, Vangelista L, Cimbro R, Secchi M, Sironi F, Longhi R, Faiella M, Maglio O, Pavone V
* Molecular engineering of RANTES peptide mimetics with potent anti-HIV-1 activity (444 visite)
Faseb J (ISSN: 0892-6638, 0892-6638linking), 2011 Apr; 25(4): 1230-1243.
Impact Factor: 5.712
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Grasso G, Pietropaolo A, Spoto G, Pappalardo G, Tundo GR, Ciaccio C, Coletta M, Rizzarelli E
* Copper(I) and Copper(II) Inhibit A beta Peptides Proteolysis by Insulin-Degrading Enzyme Differently: Implications for Metallostasis Alteration in Alzheimer's Disease (445 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2011 Feb 25; 17(9): 2752-2762.
Impact Factor: 5.925
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Gustavsson T, Banyasz A, Improta R, Markovitsi D
* Femtosecond fluorescence studies of DNA/RNA constituents (194 visite)
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
Impact Factor: 0.895
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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (175 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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Vergara A, Vitagliano L, Merlino A, Sica F, Marino K, Verde C, di Prisco G, Mazzarella L
* An Order-Disorder Transition Plays a Role in Switching Off the Root Effect in Fish Hemoglobins (270 visite)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2010 Oct 15; 285(42): 32568-32575.
Impact Factor: 5.328
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (246 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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Ceccarelli M, Speranza A, Grimaldi D, Lamonaca F
* A Computer Vision Approach to Micro-Nucleus automatic detection and surface measurements (344 visite)
Vols 1 3i2mtc (ISSN: 0018-9456), 2010 Sep 10; 59(9): 2383-2390.
Impact Factor: 1.79
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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 (236 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 (294 visite)
World J Gastroentero (ISSN: 2219-2840, 1007-9327, 1007-9327linking), 2010 May 28; 16(20): 2566-2570.
Impact Factor: 2.24
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Galdiero S, Falanga A, Vitiello M, Raiola L, Russo L, Pedone C, Isernia C, Galdiero M
* The presence of a single N-terminal histidine residue enhances the fusogenic properties of a Membranotropic peptide derived from herpes simplex virus type 1 glycoprotein (252 visite)
Jbc Papers (ISSN: 1083-351x, 0021-9258, 0021-9258linking), 2010 May 28; 285(22): 17123-17136.
Impact Factor: 5.328
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Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (243 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
Impact Factor: 3.603
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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 (210 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 (195 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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Dickson JC, Tossici-bolt L, Sera T, Erlandsson K, Varrone A, Tatsch K, Hutton BF
* The impact of reconstruction method on the quantification of DaTSCAN images (247 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2010 Jan; 37(1): 23-35.
Impact Factor: 5.036
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Milardi D, Pappalardo M, Grasso DM, La Rosa C
* Unveiling the unfolding pathway of FALS associated G37R SOD1 mutant: A computational study (219 visite)
Mol Biosyst (ISSN: 1742-206x), 2010; 6(6): 1032-1039.
Impact Factor: 3.825
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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 (214 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Merlino A, Vitagliano L, Howes BD, Verde C, Di Prisco G, Smulevich G, Sica F, Vergara A
* Combined Crystallographic and Spectroscopic Analysis of Trematomus bernacchii Hemoglobin Highlights Analogies and Differences in the Peculiar Oxidation Pathway of Antarctic Fish Hemoglobins (301 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1117-1125.
Impact Factor: 2.605
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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 (220 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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Varrone A, Sjoholm N, Eriksson L, Gulyas B, Halldin C, Farde L
* Advancement in PET quantification using 3D-OP-OSEM point spread function reconstruction with the HRRT (257 visite) (PDF 226 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2009 Oct; 36(10): 1639-1650.
Impact Factor: 4.531
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Arpaia P, Clemente F, Manna C, Montenero G
* Automatic modeling based on cultural programming for osseointegration diagnosis (232 visite)
Vols 1 3i2mtc (ISSN: 1091-5281), 2009; N/D: 1278-1283.
Impact Factor: 0
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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 (287 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 (233 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 (197 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 (250 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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Slomka PJ, Le Meunier L, Hayes SW, Acampa W, Oba M, Haemer GG, Berman DS, Germano G
* Comparison of Myocardial Perfusion (82)Rb PET Performed with CT- and Transmission CT-Based Attenuation Correction (195 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 2008 Dec; 49(12): 1992-1998.
Impact Factor: 6.662
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Lauceri R, Fasciglione G, D'Urso A, Marini S, Purrello R, Coletta M
* Kinetic investigation of porphyrin interaction with chiral templates reveals unexpected features of the induction and self-propagation mechanism of chiral memory (343 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2008 Sep 13; 130(32): 10476-10477.
Impact Factor: 8.091
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Vitagliano L, Vergara A, Bonomi G, Merlino A, Verde C, Di Prisco G, Howes BD, Smulevich G, Mazzarella L
* Spectroscopic and crystallographic characterization of a tetrameric hemoglobin oxidation reveals structural features of the functional intermediate relaxed/tense state (311 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2008 Sep 13; 130(32): 10527-10535.
Impact Factor: 8.091
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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 (249 visite)
Radiat Res (ISSN: 0033-7587), 2008 Sep; 170(3): 327-334.
Impact Factor: 3.043
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Improta R, Barone V
* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (177 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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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 (225 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 (192 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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Migliore T, Parrella LS, Caputi A, Silvestri N, Romano R, Pace L, Imbriaco M, Losi MA, Betocchi S
* Pathogenesis of hypertrophic cardiomyopathy. Impact of growth factors on left ventricular anatomy (271 visite)
Minerva Cardioangiol (ISSN: 0026-4725), 2008 Feb; 56(1): 13-20.
Impact Factor: 0.481
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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 (231 visite)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
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Randazzo R, Mammana A, D'Urso A, Lauceri R, Purrello R
* Reversible "chiral memory" in ruthenium tris(phenanthroline)- anionic porphyrin complexes (316 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2008; 47(51): 9879-9882.
Impact Factor: 10.879
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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 (226 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 (196 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2007 Jul 4; 129(26): 8062-8063.
Impact Factor: 7.885
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (249 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (200 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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 (275 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (217 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (354 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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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 (220 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 (261 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (147 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (190 visite)
P Natl Acad Sci Usa (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 (326 visite)
New J Chem (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
Impact Factor: 2.651
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Matassa R, Carbone M, Lauceri R, Purrello R, Caminiti R
* Supramolecular structure of extrinsically chiral porphyrin hetero-assemblies and achiral analogues (254 visite)
Adv Mater (ISSN: 0935-9648), 2007; 19(22): 3961-3967.
Impact Factor: 8.191
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (225 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Dalla Bona A, Formaggio F, Peggion C, Kaptein B, Broxterman Quirinus B, Galdiero S, Galdiero M, Vitiello M, Benedetti E, Toniolo C
* Synthesis, conformation, and bioactivity of novel analogues of the antiviral lipopeptide halovir (372 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

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 (260 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (277 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 (296 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 (282 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (254 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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Langella E, Improta R, Crescenzi O, Barone V
* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (374 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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Improta R, Barone V, Newton MD
* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (277 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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Del Guerra A, Bartoli A, Belcari N, Herbert D, Motta A, Vaiano A, Di Domenico G, Sabba N, Moretti E, Zavattini G, Lazzarotti M, Sensi L, Larobina M
* Performance evaluation of the fully engineered YAP-(S)PET scanner for small animal imaging (209 visite)
Ieee Transactions On Nuclear Science (ISSN: 0018-9499), 2006 Jun; 53(3): 1078-1083.
Impact Factor: 1.497
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Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
* A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (208 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jan 1; 62(1): 262-269.
Impact Factor: 3.73
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Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (222 visite)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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Berisio R, Loguercio S, De Simone A, Zagari A, Vitagliano L
* Polyproline helices in protein structures: A statistical survey (249 visite)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2006; 13(8): 847-854.
Impact Factor: 1.13
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Angela M, Massimo De N, Rosaria L, Roberto P
* Induction and memory of chirality in porphyrin hetero-aggregates: The role of the central metal ion (331 visite)
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 1464-3391electronic), 2005 Sep 1; 13(17): 5159-5163.
Impact Factor: 2.286
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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 (230 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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Russo M, Tedesco I, Iacomino G, Palumbo R, Galano G, Russo GL
* Dietary phytochemicals in chemoprevention of cancer (258 visite)
Curr Med Chem (ISSN: 1568-0134), 2005; 5(1): 61-72.
Impact Factor: 3.715
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Lauceria R, Purrellob R
* Transfer, memory and amplification of chirality in porphyrin aggregates (237 visite)
Supramol Chem (ISSN: 1061-0278), 2005; 17(1-2): 61-66.
Impact Factor: 1.715
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Di Costanzo L, Geremia S, Randaccio L, Nastri F, Maglio O, Lombardi A, Pavone V
* Miniaturized heme proteins: crystal structure of Co(III)-mimochrome IV (263 visite)
J Biol Inorg Chem (ISSN: 0949-8257, 1432-1327electronic, 0949-8257print), 2004 Dec; 9(8): 1017-1027.
Impact Factor: 3.3
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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 (315 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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Storto G, Cirillo P, Eufrasia Vicario ML, Pellegrino T, Sorrentino AR, Petretta M, Galasso G, De Sanctis V, Piscione F, Cuocolo A
* Estimation of coronary flow reserve by Tc-99m sestamibi imaging in patients with coronary artery disease: Comparison with the results of intracoronary Doppler technique (287 visite)
J Nucl Cardiol (ISSN: 1071-3581, 1532-6551, 1532-6551electronic), 2004 Nov; 11(6): 682-688.
Impact Factor: 1.849
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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 (216 visite)
Chem Rev (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 (347 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 (406 visite)
Inorg Chim Acta (ISSN: 0020-1693), 2004; 357(1): 185-194.
Impact Factor: 1.554
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Del Guerra A, Bartoli A, Belcari N, Herbert D, Motta A, Vaiano A, Di Domenico G, Sabba N, Moretti E, Zavattini G, Lazzarotti M, Sensi L, Larobina M
* Performance evaluation of the fully engineered YAP-(S)PET scanner for small animal imaging (349 visite)
2004 Ieee Nuclear Science Symposium Conference Record Vols 1 7, 2004; 5: 2990-2994.
Impact Factor: 0
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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 (263 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 (282 visite)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Lombardi A, Nastri F, Marasco D, Maglio O, De Sanctis G, Sinibaldi F, Santucci R, Coletta M, Pavone V
* Design of a new mimochrome with unique topology (376 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2003 Nov 21; 9(22): 5643-5654.
Impact Factor: 4.353
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (316 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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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 (324 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2003; 68(2): 178-191.
Impact Factor: 2.733
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Moschetto A, Lauceri R, Gulino FG, Sciotto D, Purrello R
* Non-covalent synthesis in aqueous solution of discrete multi-porphyrin aggregates with programmable stoichiometry and sequence (298 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Dec 11; 124(49): 14536-14537.
Impact Factor: 6.201
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Monfrecola G, Procaccini EM, D'Onofrio D, Roberti G, Liuzzi R, Staibano S, Manco A, De Rosa G, Santoianni P
* Hyperpigmentation induced by topical 5-aminolaevulinic acid plus visible light (254 visite)
J Photochem Photobiol B (ISSN: 1011-1344, 1011-1344print, 1011-1344linking), 2002 Nov; 68(2-3): 147-155.
Impact Factor: 1.573
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Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (249 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Impact Factor: 1.691
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Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (250 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
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Lauceri R, Raudino A, Scolaro LM, Micali N, Purrello R
* From achiral porphyrins to template-imprinted chiral aggregates and further. Self-replication of chiral memory from scratch (383 visite)
J Am Chem Soc (ISSN: 0002-7863print, 0002-7863linking, 1520-5126electronic), 2002 Feb 13; 120(47): 894-895.
Impact Factor: 9.023
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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 (200 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 (256 visite)
New J Chem (ISSN: 1144-0546), 2002; 26(5): 593-600.
Impact Factor: 2.06
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Vitagliano L, Berisio R, Mastrangelo A, Mazzarella L, Zagari A
* Preferred proline puckerings in cis and trans peptide groups: Implications for collagen stability (269 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2001 Dec; 10(12): 2627-2632.
Impact Factor: 3.472
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De Luca S, Tesauro D, Di Lello P, Fattorusso R, Saviano M, Pedone C, Morelli G
* Synthesis and solution characterization of a porphyrin-CCK8 conjugate (359 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001 Jul; 7(7): 386-394.
Impact Factor: 1.451
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Lauceri R, Purrello R, Shetty SJ, Vicente MGH
* Interactions of anionic carboranylated porphyrins with DNA [3] (241 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 (393 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2000 Nov 17; 6(22): 4195-4202.
Impact Factor: 4.698
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De Napoli L, De Luca S, Di Fabio G, Messere A, Montesarchio D, Morelli G, Piccialli G, Tesauro D
A facile solid-phase strategy for the synthesis of oligonucleotide- tetraphenylporphyrin conjugates (279 visite)
European Journal Of Organic Chemistry (ISSN: 1434-193x), 2000; (6): 1013-1018.
Impact Factor: 2.15
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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 (338 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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D’Andrea LD, Nastri F, Lombardi A, Maglio O, Pavone V
Miniaturized Hemoproteins: A Covalent asymmetric Peptide-Porphyrin System (183 visite)
Peptides ’98, 1999; ConferenceBook: 304-305.
Impact Factor: 0
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De Luca S, Bruno G, Fattorusso R, Isernia C, Pedone C, Morelli G
New synthetic tools for peptide-tetraphenylporphyrin derivatives (234 visite)
Int J Pept Res Ther (ISSN: 0929-5666, 1573-3149), 1998 Jul; 5(4): 269-276.
Impact Factor: 0.557
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Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (312 visite)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
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Purrello R, Bellacchio E, Gurrieri S, Lauceri R, Raudino A, Monsù Scolaro L, Santoro AM
Ph Modulation Of Porphyrins Self-Assembly Onto Polylisine (185 visite)
Journal Of Physical Chemistry B, 1998; N/D: 8852-8857.
Impact Factor: 0
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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 (242 visite)
J Photochem Photobiol B (ISSN: 1011-1344print, 1011-1344linking), 1997 Mar; 38(1): 54-60.
Impact Factor: 1.381
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D'Auria G, Maglio O, Nastri F, Lombardi A, Mazzeo M, Morelli G, Paolillo L, Pedone C, Pavone V
Hemoprotein models based on a covalent helix-heme-helix sandwich: 2. Structural characterization of Co(III) mimochrome I Δ and Λ isomers (324 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 1997; 3(3): 350-362.
Impact Factor: 4.828
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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 (317 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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Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Structure Of Copper(ii) Complexes With L-Leucyl-D-Phenylalanine Or L-Leucyl-L-Phenylalanine And Lcao-Scf-Mo Calculations On The Stabilization Of Copper(ii) Complexes Due To D-π Interaction With Aromatic Ring (303 visite)
Dalton Trans, 1996; N/D: 3449-3453.
Impact Factor: 0
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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 (474 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 (379 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
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Mastruzzo L, Woisard A, Ma DD, Rizzarelli E, Favre A, Le Doan T
TARGETED PHOTOCHEMICAL MODIFICATION OF HIV-DERIVED OLIGORIBONUCLEOTIDES BY ANTISENSE OLIGODEOXYNUCLEOTIDES LINKED TO PORPHYRINS (239 visite)
Photochem Photobiol (ISSN: 0031-8655), 1994 Oct; 60(4): 316-322.
Impact Factor: 2.426
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Ciarmiello A, Pace L, Betocchi S, Alfano B, Chiariello M, Salvatore M
Assessment of left ventricular regional function by radionuclide angiography: Effects of number of sectors on repeatability (235 visite) (PDF 175 visite)
Nucl Med Biol (ISSN: 0969-8051, 0883-2897), 1994 Sep; 21(6): 883-887.
Impact Factor: 1.042
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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 (329 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 (324 visite)
International Journal Of Colorectal Disease (ISSN: 0179-1958, 0179-1958linking), 1994; 9(1): 13-22.
Impact Factor: 0.732
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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 (208 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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193 Records (174 escludendo Abstract e Conferenze).
Impact factor totale: 760.869 (724.484 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 842.735 (804.276 escludendo Abstract e Conferenze).

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