Home Research Locations About us Organization Staff Contacts Education Login Documents IT
Projects highlights


ISTAPCA (836 views)



Fondazione Veronesi

Fondo Europeo Pesca (248 views)

 INMiND (912 views)

 PRIN (1016 views)

 eHealthNet (839 views)

  Ponrec (794 views)

MFAG Grant (862 views)


 |<  < >  >| 

    Export to BibTeX    Export to EndNote

Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (57 views)

Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F

J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.

We study the absorption and emission electronic spectra in an aqueous solution of N-methyl-6-oxyquinolinium betaine (MQ), an interesting dye characterized by a large change of polarity and H-bond ability between the ground (S0) and the excited (S1) states. To that end we compare alternative approaches based either on explicit solvent models and density functional theory (DFT)/molecular-mechanics (MM) calculations or on DFT calculations on clusters models embedded in a polarizable continuum (PCM). In the first approach (ClMD), the spectrum is computed according to the classical Franck-Condon principle, from the dispersion of the time-dependent (TD)-DFT vertical transitions at selected snapshots of molecular dynamics (MD) on the initial state. In the cluster model (Qst) the spectrum is simulated by computing the quantum vibronic structure, estimating the inhomogeneous broadening from state-specific TD-DFT/PCM solvent reorganization energies. While both approaches provide absorption and emission spectral shapes in nice agreement with experiment, the Stokes shift is perfectly reproduced by Qst calculations if S0 and S1 clusters are selected on the grounds of the MD trajectory. Furthermore, Qst spectra better fit the experimental line shape, mostly in absorption. Comparison of the predictions of the two approaches is very instructive: the positions of Qst and ClMD spectra are shifted due to the different solvent models and the ClMD spectra are narrower than the Qst ones, because MD underestimates the width of the vibrational density of states of the high-frequency modes coupled to the electronic transition. On the other hand, both Qst and ClMD approaches highlight that the solvent has multiple and potentially opposite effects on the spectral width, so that the broadening due to solute-solvent vibrations and electrostatic interaction with bulk solvent is (partially) counterbalanced by a narrowing of the contribution due to the solute vibrational modes. Qst analysis evidences a pure quantum broadening effect of the spectra in water due to vibronic progressions along the solute/solvent H-bonds. © 2015 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di M.S. Angelo, via Cintia, Napoli, Italy

CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, Pisa, Italy

Physical Chemistry, Faculty of Science, University of Málaga, Málaga, Spain

Italian Institute of Technology, IITCRIB Center for Advanced Biomaterials for Healthcare, Largo Barsanti e Matteucci, Napoli, Italy

Details ▼
Impact factor: 2.775, 5-year impact factor: 2.794

Paper type: Journal Article,

Keywords: Cluster Computing, Computation Theory, Molecular Dynamics, Molecular Spectroscopy, Polymer Films, Quantum Theory, Solvents, Water Absorption, Absorption And Emissions, Electronic Transition, Franck-Condon Principle, Inhomogeneous Broadening, Polarizable Continuums, Solvent Reorganization Energy, Vibrational Density Of State, Vibronic Progressions, Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84929351085&partnerID=40&md5=51bfbbe6e8b516f252a89a77393a9e9c

References ▼
Beck, M.H., Jäckle, A., Worth, G.A., Meyer, H., The Multiconfiguration Time-Dependent Hartree (MCTDH) Method: A Highly Efficient Algorithm for Propagating Wavepackets (2000) Phys. Rep., 324, pp. 1-10

Hazra, A., Nooijen, M., Derivation and Efficient Implementation of a Recursion Formula to Calculate Harmonic Franck-Condon Factors for Polyatomic Molecules (2003) Int. J. Quantum Chem., 95, pp. 643-657

Dierksen, M., Grimme, S., An Efficient Approach for the Calculation of Franck-Condon Integrals of Large Molecules (2005) J. Chem. Phys., 122, p. 244101

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 (2007) J. Chem. Phys., 126, p. 084509

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 (2007) J. Chem. Phys., 126, p. 184102

Jankowiak, H.-C., Stuber, J.L., Berger, R., Vibronic Transitions in Large Molecular Systems: Rigorous Prescreening Conditions for Franck-Condon Factors (2007) J. Chem. Phys., 127, p. 234101

Bloino, J., Biczysko, M., Santoro, F., Barone, V., General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra (2010) J. Chem. Theor. Comp, 6, pp. 1256-1274

Tang, J., Lee, M.T., Lin, S.H., Effects of the Duschinsky Mode-Mixing Mechanism on Temperature Dependence of Electron Transfer Processes (2003) J. Chem. Phys., 119, pp. 7188-7196

Ianconescu, R., Pollak, E., Photoinduced Cooling of Polyatomic Molecules in an Electronically Excited State in the Presence of Dushinskii Rotations (2004) J. Phys. Chem. A, 108, pp. 7778-7784

Peng, Q., Niu, Y., Deng, C., Shuai, Z., Vibration Correlation Function Formalism of Radiative and Non-Radiative Rates for Complex Molecules (2010) Chem. Phys., 370, pp. 215-222

Lami, A., Santoro, F., (2011) Computational Strategies for Spectroscopy, pp. 475-516. , In

Barone, V. John Wiley & Sons, Inc. New York, Chapter 10

Huh, J., Berger, R., Coherent State-Based Generating Function Approach for Franck-Condon Transitions and beyond (2012) J. Phys. Conf. Ser., 380, p. 012019

Borrelli, R., Capobianco, A., Peluso, A., Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg-Teller Effects (2012) J. Phys. Chem. A, 116, pp. 9934-9940

Baiardi, A., Bloino, J., Barone, V., General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects (2013) J. Chem. Theor. Comp., 9, pp. 4097-4115

Avila Ferrer, F.J., 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 (2014) Comput. Theor. Chem., pp. 328-337

Etinski, M., Rai-Constapel, V., Marian, C.M., Time-Dependent Approach to Spin-Vibronic Coupling: Implementation and Assessment (2014) J. Chem. Phys., 140, p. 114104

Borrelli, R., Peluso, A., The Vibrational Progressions of the N → v Electronic Transition of Ethylene: A Test Case for the Computation of Franck-Condon Factors of Highly Flexible Photoexcited Molecules (2006) J. Chem. Phys., 125, p. 194308

Stendardo, E., Avila Ferrer, F., 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 (2012) J. Chem. Theory Comput., 8, pp. 4483-4493

Improta, R., Ferrer, F.J.A., 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 (2014) ChemPhysChem, 15, pp. 3320-3333

Tomasi, J., Mennucci, B., Cammi, R., Quantum Mechanical Continuum Solvation Models (2005) Chem. Rev., 105, pp. 2999-3093

Mennucci, B., Cappelli, C., Guido, C.A., Cammi, R., Tomasi, J., Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory (2009) J. Phys. Chem. A, 113, pp. 3009-3020

Jacquemin, D., Brémond, E., Planchat, A., Ciofini, I., Adamo, C., TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes (2011) J. Chem. Theory Comput., 7, pp. 1882-1892

Barone, V., Biczysko, M., Borkowska-Panek, M., Bloino, J., A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll A (2014) ChemPhysChem, 15, pp. 3355-3364

Marcus, R.A., Relation between Charge Transfer Absorption and Fluorescence Spectra and the Inverted Region (1989) J. Phys. Chem., 93, pp. 3078-3086

Lax, M., The Franck Condon Principle and its Application to Crystals (1952) J. Chem. Phys., 457, pp. 1752-1760

Biczysko, M., Bloino, J., Brancato, G., Cacelli, I., Cappelli, C., Ferretti, A., Lami, A., Prampolini, G., Integrated Computational Approaches for Spectroscopic Studies of Molecular Systems in the Gas Phase and in Solution: Pyrimidine as a Test Case (2012) Theor. Chem. Acc., 131, p. 1201

Eilmes, A., Effect of Molecular Vibrations on the MD/QC-Simulated Absorption Spectra (2014) Int. J. Quantum Chem., 114, pp. 261-270

Duschinsky, F., On the Interpretation of Electronic Spectra of Polyatomic Molecules. I. the Franck-Condon Principle (1937) Acta Physicochim. URSS, 7, pp. 551-566

Domcke, W., Cederbaum, L.S., Köppel, H., Von Niessen, W., A Comparison of Different Approaches to the Calculation of Franck-Condon Factors for Polyatomic Molecules (1977) Mol. Phys., 34, pp. 1759-1770

Cesar, A., Ågren, H., Naves De Britos, A., Svensson, S., Karlsson, L., Keane, M.P., Wannenberg, B., Fournier, J., Vibronic and Electronic States of Doubly Charged H2S Studied by Auger and Charge Transfer Spectroscopy and by Ab Initio Calculations (1990) J. Chem. Phys., 93, pp. 918-931

Ågren, H., Cesar, A., Liegener, C.-M., Theory of Molecular Auger Spectra (1992) Adv. Quantum Chem., 23, pp. 1-82

Santoro, F., FCclasses, a Fortran Code to Compute Vibronic SpectraCerezo, J., Santoro, F., TDspectrum, a Routine for TD Calculations within FCclassesMukamel, S., Abe, S., Islampour, R., Generating Function for Electronic Spectra of Polyatomic Molecules (1985) J. Phys. Chem., 89, pp. 201-204

Tatchen, J., Pollak, E., Ab Initio Spectroscopy and Photoinduced Cooling of the trans-Stilbene Molecule (2008) J. Chem. Phys., 128, p. 164303

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Petersson, G.A., (2009) Gaussian 09, , Revision A.2

Gaussian Inc. Wallingford CT

Adamo, C., Barone, V., Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model (1999) J. Chem. Phys., 110, pp. 6158-6170

Improta, R., Scalmani, G., Frisch, M.J., Barone, V., Toward Effective and Reliable Fluorescence Energies in Solution by a New State Specific Polarizable Continuum Model Time Dependent Density Functional Theory Approach (2007) J. Chem. Phys., 127, p. 074504

Rega, N., Brancato, G., Barone, V., Non-Periodic Boundary Conditions for Ab Initio Molecular Dynamics in Condensed Phase Using Localized Basis Functions (2006) Chem. Phys. Lett., 422, pp. 367-371

Brancato, G., Rega, N., Barone, V., A Hybrid Explicit/Implicit Solvation Method for First-Principle Molecular Dynamics Simulations (2008) J. Chem. Phys., 128, pp. 144501-144510

Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L., Comparison of Simple Potential Functions for Simulating Liquid Water (1983) J. Chem. Phys., 79, pp. 926-935

Schlegel, H.B., Millam, J.M., Iyengar, S.S., Voth, G.A., Daniels, A.D., Scuseria, G.E., Frisch, M.J., Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals (2001) J. Chem. Phys., 114, pp. 9758-9763

Iyengar, S.S., Schlegel, H.B., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations Based on Mass-Weighting, Idempotency, Energy Conservation and Choice of Initial Conditions (2001) J. Chem. Phys., 115, pp. 10291-10302

Schlegel, H.B., Iyengar, S.S., Li, X., Millam, J.M., Voth, G.A., Scuseria, G.E., Frisch, M.J., Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics (2002) J. Chem. Phys., 117, pp. 8694-8704

Petrone, A., Donati, G., Caruso, P., Rega, N., Understanding THZ and IR Signals Beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics (2014) J. Am. Chem. Soc., 136, pp. 14866-14874

Bunker, D.L., Classical Trajectory Methods (1971) Methods Comput. Phys., 10, pp. 287-325

Raff, L.M., Thompson, D.L., (1985) Theory of Chemical Reaction Dynamics, , CRC: Boca Raton, FL

Hase, E.W.L., (1991) Advances in Classical Trajectory Methods, , Ed. JAI: Stamford, CT

Helgaker, T., Uggerud, E., Jensen, H.J.A., Integration of the Classical Equations of Motion on Ab Initio Molecular Potential Energy Surfaces Using Gradients and Hessians: Application to Translational Energy Release Upon Fragmentation (1990) Chem. Phys. Lett., 173, pp. 145-150

Cerezo, J., Zúñiga, J., Requena, A., Ávila Ferrer, F.J., Santoro, F., Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (2013) J. Chem. Theory Comput., 9, pp. 4947-4958

Silverstein, D.W., Jensen, L., Vibronic Coupling Simulations for Linear and Nonlinear Optical Processes: Theory (2012) J. Chem. Phys., 136, p. 064111

Corni, S., Cammi, R., Mennucci, B., Tomasi, J., Electronic Excitation Energies of Molecules in Solution within Continuum Solvation Models: Investigating the Discrepancy between State-Specific and Linear-Response Methods (2005) J. Chem. Phys., 123, p. 134512

Pérez Lustres, J.L., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., Ultrafast Solvation of N-methyl-6-quinolone Probes Local IR Spectrum (2005) Angew. Chem., Int. Ed., 44, pp. 5635-5639

Budzák, S., Medved, M., Mennucci, B., Jacquemin, D., Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model (2014) J. Phys. Chem. A, 118, pp. 5652-5656

Zalens̈y, R., Murugan, N.A., Gelmukhanov, F., Rinkevicius, Z., Os̈mialowski, B., Bartkowiak, W., Ågren, H., Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates (2014) J. Phys. Chem. A

Related activities ▼
Bioactive peptide-membrane assemblies (183 views)
Peptide modulators of the VEGF-dependent angiogenesis (381 views)

Related papers ▼
White matter lesion extension to automatic brain tissue segmentation on MRI (restricted access) (70 views)

Related bibliography ▼

Content: [X]

Authors: [X]
AND Paper type: [X]

AND Start date: End date: [X]   AND Site:    AND  IBB affiliation

[Clear form]

<=2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017   ALL YEARS

Sort by: date    title    journal    authors      impact factor

* Alterations of functional connectivity of the motor cortex in Fabry's Disease: an RS-fMRI study. Neurology (19 views)
Cocozza S, Pisani A, Olivo G, Saccà F, Ugga L, Riccio E, Migliaccio S, Brescia Morra V, Brunetti A, Quarantelli M, Tedeschi E
Neurology, 2017 May; 88: 1822-1829.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Collagen-like proteins of pathogenic streptococci (26 views)
Lukomski S, Bachert B, Squeglia F, Berisio R
Mol Microbiol (ISSN: 1365-2958electronic, 0950-382xlinking), 2017; 103: 919-930.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (10 views)
Cerezo J, Petrone A, Avila Ferrer FJ, Donati G, Santoro F, Improta R, Rega N
Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Functional MRI signal fluctuations highlight altered resting brain activity in Huntington's disease (22 views)
Sarappa C, Salvatore E, Filla A, Cocozza S, Russo CV, Sacca F, Brunetti A, De Michele G, Quarantelli M
Brain Imaging Behav (ISSN: 1931-7565electronic, 1931-7557linking), 2016 Oct 12; N/D: N/D-N/D.

View    Export to BibTeX    Export to EndNote    Upload PDF
* The influence of interoceptive awareness on functional connectivity in patients with irritable bowel syndrome (39 views)
Longarzo M, Quarantelli M, Aiello M, RomanoM, Del Prete A, Cimminiello C, Cocozza S, Olivo G, Loguercio C, Trojano L, Grossi D
Brain Imaging Behav (ISSN: 1931-7565electronic, 1931-7557linking), 2016 Oct 4; N/D: N/D-N/D.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A Voxel-Based Approach to Explore Local Dose Differences Associated With Radiation-Induced Lung Damage (32 views)
Palma G, Monti S, D'Avino V, Conson M, Liuzzi R, Pressello MC, Donato V, Deasy JO, Quarantelli M, Pacelli R, Cella L
Int J Radiat Oncol Biol Phys (ISSN: 1879-355xelectronic, 0360-3016linking), 2016 Sep 1; 96(1): 127-133.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Modifications of resting state networks in spinocerebellar ataxia type two (77 views)
Cocozza S, Sacca F, Cervo A, Marsili A, Russo CV, Giorgio SM, De Michele G, Filla A, Brunetti A, Quarantelli M
Mov Disord (ISSN: 0885-3185, 1531-8257), 2015 Sep; 30(10): 1382-1390.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Cluster analysis of quantitative parametric maps from DCE-MRI: Application in evaluating heterogeneity of tumor response to antiangiogenic treatment (155 views)
Longo DL, Dastrù W, Consolino L, Espak M, Arigoni M, Cavallo F, Aime S
Magnetic Resonance Imaging (ISSN: 0730-725x), 2015; 33(6): 725-736.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Conformational features of human melanin-concentrating hormone: an NMR and computational analysis (46 views)
Vitale RM, Zaccaro L, Di Blasio B, Fattorusso R, Isernia C, Amodeo P, Pedone C, Saviano M
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2014 Sep 17; 4(1): 73-81.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Functional and structural characterization of protein disulfide oxidoreductase from Thermus thermophilus HB27 (98 views)
Pedone E, Fiorentino G, Pirone L, Contursi P, Bartolucci S, Limauro D
Extremophilesextremophiles (ISSN: 1431-0651, 1433-4909), 2014 Jul; 18(4): 723-731.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (58 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A spontaneous strangulated transomental hernia: Prospective and retrospective multi-detector computed tomography findings (58 views)
Camera L, De Gennaro A, Longobardi M, Masone S, Calabrese E, Del Vecchio W, Persico G, Salvatore M
World J Radiol (ISSN: 1949-8470, 1949-8470electronic), 2014 Feb 28; 6(2): 26-30.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Bone health as a function of adipokines and vitamin D pattern in elderly patients (54 views)
Pedone C, Napoli N, Pozzilli P, Lauretani F, Bandinelli S, Ferrucci L, Rossi FF, Antonelli Incalzi R
Rejuvenation Research (ISSN: 1557-8577, 1549-1684), 2013 Dec; 16(6): 467-474.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Default-mode network changes in Huntington's disease: an integrated MRI study of functional connectivity and morphometry (56 views)
Quarantelli M, Salvatore E, Giorgio SM, Filla A, Cervo A, Russo CV, Cocozza S, Massarelli M, Brunetti A, De Michele G
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2013 Sep 19; 8(8): e72159-e72159.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Carnosine Inhibits Abeta(42) Aggregation By Perturbing The H-Bond Network In And Around The Central Hydrophobic Cluster (74 views)
Attanasio F, Convertino M, Magno A, Caflisch A, Corazza A, Haridas H, Esposito G, Cataldo S, Pignataro B, Milardi D, Rizzarelli E
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2013 Mar 18; 14(5): 583-592.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Enforcing the positive charge of N-termini enhances membrane interaction and antitumor activity of bovine seminal ribonuclease (49 views)
D'Errico G, Ercole C, Lista M, Pizzo E, Falanga A, Galdiero S, Spadaccini R, Picone D
Biochim Biophys Acta (ISSN: 0005-2736, 0006-3002, 0925-4439), 2011 Dec; 1808(12): 3007-3015.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Dietary pattern and bone density changes in elderly women: a longitudinal study (55 views)
Pedone C, Napoli N, Pozzilli P, Rossi FF, Lauretani F, Bandinelli S, Ferrucci L, Antonelli-Incalzi R
J Am Coll Nutr (ISSN: 1541-1087, 0731-5724), 2011 Apr; 30(2): 149-154.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Aggregation properties of the peptide fragments derived from the 17-29 region of the human and rat IAPP: A comparative study with two PEG-conjugated variants of the human sequence (69 views)
Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Jan 21; 114(2): 705-713.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A voxel-based morphometry study of disease severity correlates in relapsing- remitting multiple sclerosis (83 views) (PDF 59 views)
Prinster A, Quarantelli M, Lanzillo R, Orefice G, Vacca G, Carotenuto B, Alfano B, Brunetti A, Brescia Morra V, Salvatore M
Mult Scler (ISSN: 1352-4585, 1477-0970, 1352-4585linking), 2010 Jan; 16(1): 45-54.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Copper-triggered aggregation of ubiquitin (69 views)
Arnesano F, Scintilla S, Calò V, Bonfrate E, Ingrosso C, Losacco M, Pellegrino T, Rizzarelli E, Natile G
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2009 Sep 16; 4(9): e7052-e7052.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A sinapic acid-calix[4]arene hybrid selectively binds Pb2+ over Hg2+ and Cd2+ (40 views)
Sgarlata C, Zito V, Arena G, Consoli GM, Galante E, Geraci C
Polyhedron (ISSN: 0277-5387), 2009 Feb 3; 28(2): 348-348.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Correlation of disease severity and regional brain tissue loss in relapsing-remitting multiple sclerosis: a voxel-based morphometry study in a large population (83 views) (PDF 59 views)
Morra VB, Prinster A, Lanzillo R, Quarantelli M, Vacca G, Mollica C, Schiavone V, Brunetti A, Salvatore E, Alfano B, Orefice G
Mult Scler (ISSN: 1352-4585, 1477-0970, 1352-4585linking), 2008 Sep; 14: 45-54.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Understanding the binding properties of an unusual metal-binding protein - a study of bacterial frataxin (40 views)
Pastore C, Franzese M, Sica F, Temussi P, Pastore A
Febs Journal (ISSN: 1742-464x), 2007 Sep; 274(16): 4199-4210.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A Molecular Dynamics Study of Pilus Subunits: Insights into Pilus Biogenesis (64 views)
Vitagliano L, Ruggiero A, Pedone C, Berisio R
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2007 Apr 6; 367(4): 935-941.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Nonlinear indices of heart rate variability in chronic heart failure patients: Redundancy and comparative clinical value (54 views)
Maestri R, Pinna G, Accardo A, Allegrini P, Balocchi R, D'ADDIO G, Ferrario M, Menicucci D, Porta A, Sassi R
J Cardiovasc Electrophysiol (ISSN: 1045-3873), 2007; 18(4): 425-433.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Modifications of brain tissue volumes in facioscapulohumeral dystrophy (133 views)
Quarantelli M, Lanzillo R, Del Vecchio W, Mollica C, Prinster A, Iadicicco L, Iodice V, Santoro L, Salvatore M
Neuroimage (ISSN: 1053-8119, 1053-8119linking), 2006 Sep; 32(3): 1237-1242.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Mapping The Relative Contribution Of Gray Matter Activity Versus Volume In Brain Pet. A New Approach (99 views) (PDF 78 views)
Berkouk K, Quarantelli M, Prinster A, Landeau B, Alfano B, Baron JC
J Neuroimaging (ISSN: 1051-2284), 2006 Jul; 16(3): 224-235.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A Study On Two Different Cad Systems For Mmammography As An Aid To Radiological Diagnosis In The Search Of Microcalcification Clusters (57 views)
Lauria A, Palmiero R, Forni G, Fantacci ME, Imbriaco M, Sodano A, Indovina PL
Eur J Radiol (ISSN: 0720-048x), 2005; 55(2): 264-269.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations (101 views)
Vitale RM, Pedone C, De Benedetti PG, Fanelli F
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Giant cell tumor and Paget's disease of bone in one family: geographic clustering (34 views)
Rendina D, Mossetti G, Soscia E, Sirignano C, Insabato L, Viceconti R, Ignarra R, Salvatore M, Nunziata V
Clinical Orthopaedics And Related Research (ISSN: 0009-921x), 2004 Apr; (421): 218-224.

View    Export to BibTeX    Export to EndNote    Upload PDF
* A synthetic peptide reproducing the mitochondrial targeting motif of AKAP121: A conformational study (64 views)
De Capua A, Del Gatto A, Zaccaro L, Saviano G, Carlucci A, Livigni A, Gedressi C, Tancredi T, Pedone C, Saviano M
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004; 76(6): 459-466.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Template-imprinted chiral porphyrin aggregates [2] (40 views)
Lauceri R, Raudino A, Scolaro LM, Micali N, Purrello R
N/D, 2002 Feb 13; 120(47): 12353-12354.

View    Export to BibTeX    Export to EndNote    Upload PDF
The ultrahigh resolution crystal structure of ribonuclease A containing an isoaspartyl residue: Hydration and sterochemical analysis (92 views)
Esposito L, Vitagliano L, Sica F, Sorrentino G, Zagari A, Mazzarella L
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2000 Mar 31; 297(3): 713-732.

View    Export to BibTeX    Export to EndNote    Upload PDF
Synthetic Models For Biological Trinuclear Copper Clusters. Trinuclear And Dinuclear Complexes Derived From An Octadentate Tetraamin-Tetrabenzimidazole Ligand (41 views)
Casella L, Monzani E, Gullotti M, Zoppellaro G, Pagliarin R, Bonomo RP, Tabbì G, Nardin G, Randaccio L
Inorg Chim Acta, 1998; 282: 180-192.

View    Export to BibTeX    Export to EndNote    Upload PDF
Probing The Activity Of Diguanylate Cyclases And C-Di-Gmp Phosphodiesterases In Real-Time By Cd Spectroscopy (41 views)
Stelitano V, Brandt A, Fernicola S, Franceschini S, Giardina G, Pica A, Rinaldo S, Sica F, Cutruzzola F
Nucleic Acids Res (ISSN: 0305-1048, 0305-5104, 1362-4962), N/D; 41(7): N/D-N/D.

View    Export to BibTeX    Export to EndNote    Upload PDF

37 Records (33 excluding Abstracts and Conferences).
Total impact factor: 132.77 (114.847 excluding Abstracts and Conferences).
Total 5-year impact factor: 117.525 (99.049 excluding Abstracts and Conferences).

Your bibliography query: (([btitle, keywords, abstract] CLUSTER)) AND NOT [id] = 52773

Last modified by Marco Comerci on Tuesday 23 June 2015, 13:21:03
57 views. Last viewed on Thursday 14 September 2017, 8:27:05

Webmaster and developer: Marco Comerci
For problems and suggestions: adminibb.cnr.it
Last updated: Wednesday 20 September 2017, 10:43:29