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    The ALICE time machine

    Ferretti Alessandro
    EPJ Web of conferences, 01 September 2013, Vol.58, p.02006 [Peer Reviewed Journal]
    Directory of Open Access Journals (DOAJ)
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    Title: The ALICE time machine
    Author: Ferretti Alessandro
    Subject: Physics
    Description: According to the Big Bang theory, the Universe was once in an extremely hot and dense state which expanded rapidly. In such a state the normal nuclear matter could not exist: it is believed that a few microsecond after big-bang the matter underwent a phase transition, from a state called Quark-Gluon Plasma (QGP) to a hadron gas. Some of the unexplained features of the Universe could be explained by the QGP properties. One of the aims of the CERN LHC is to recreate (on a smaller scale) a QGP state, compressing and heating ordinary nuclear matter by means of ultrarelativistic heavy-ion collisions. The ALICE experiment at CERN is dedicated to the study of the medium produced in these collisions : in particular, the study of the heavy quarkonia suppression pattern can give a measure of the temperature reached in these collisions, helping us to understand how close we are getting to the conditions of the starting point of the Universe.
    Is part of: EPJ Web of conferences, 01 September 2013, Vol.58, p.02006
    Identifier: 2100-014X (ISSN); 2100-014X (E-ISSN); 10.1051/epjconf/20135802006 (DOI)

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    Exploitation d'archives de données satellitaires de radar à synthèse d'ouverture (SAR) pour la cartogragphie et la surveillance de glissements de terrain au niveau régional et à l'échelle locale

    Ferretti, Alessandro, Tamburini, Andrea, Bianchi, Marco
    Mémoires de la Société vaudoise des sciences naturelles, 2013, Vol.25, p.321
    e-periodica (Swiss Electronic Academic Library Service (SEALS))
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    Title: Exploitation d'archives de données satellitaires de radar à synthèse d'ouverture (SAR) pour la cartogragphie et la surveillance de glissements de terrain au niveau régional et à l'échelle locale
    Author: Ferretti, Alessandro; Tamburini, Andrea; Bianchi, Marco
    Subject: Sciences (General)
    Is part of: Mémoires de la Société vaudoise des sciences naturelles, 2013, Vol.25, p.321
    Identifier: 0037-9611 (ISSN); 10.5169/seals-389842 (DOI)

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    Monitoring deformation at the Geysers Geothermal Field, California using C-band and X-band interferometric synthetic aperture radar

    Vasco, D. W, Rutqvist, Jonny, Ferretti, Alessandro, Rucci, Alessio, Bellotti, Fernando, Dobson, Patrick, Oldenburg, Curtis, Garcia, Julio, Walters, Mark, Hartline, Craig
    Geophysical Research Letters, 07 June 2013, Vol.40(11) [Peer Reviewed Journal]

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    Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach

    Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Visciarelli, Michele
    Physical chemistry chemical physics : PCCP, 21 July 2013, Vol.15(27), pp.11409-19 [Peer Reviewed Journal]
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    Title: Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
    Author: Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele
    Subject: Quantum Theory ; Metalloporphyrins -- Chemistry ; Organometallic Compounds -- Chemistry
    Description: We report on a theoretical study of the electronic transport properties of binuclear complexes of metals of the VIII group bridged by pyrazine. Metal-porphyrazine units have been combined in order to investigate symmetric and non-symmetric species with particular focus on their current rectification properties. Transmission functions and I-V characteristics of the various species have been computed using a Non-Equilibrium Green Function with a simplified treatment of the molecule-lead interaction. The results obtained show an overall moderate asymmetry in the current along the molecules, which is of the donor-σ-acceptor type and follow the trend of the ionization potential of the metals in the binuclear system. The bias-dependent rectification ratio, which is significant in a limited voltage window, can be explained in terms of the alignment of the occupied orbitals of the metallic fragments that contribute to the HOMO and HOMO - 1 of the supermolecule. The possible improvement of the rectification...
    Is part of: Physical chemistry chemical physics : PCCP, 21 July 2013, Vol.15(27), pp.11409-19
    Identifier: 1463-9084 (E-ISSN); 23744042 Version (PMID); 10.1039/c3cp50974e (DOI)

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    Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance

    Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo
    Physical chemistry chemical physics : PCCP, 29 March 2017, Vol.19(13), pp.9039-9044 [Peer Reviewed Journal]
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    Title: Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance
    Author: Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
    Subject: Quantitative Analyse ; Polyradikal ; Fallstudie ; Energielücke ; Elektron ; Raumtemperatur ; Rechenzeit ; Experimentelle Untersuchung ; Chemistry;
    Description: Open-shell organic molecules possessing more than two unpaired electrons and sufficient stability even at room temperature are very unusual, but few were recently synthesized that promise a number of fascinating applications. Unfortunately, reliable structural information is not available and only lower limits can be estimated for energy splittings between the different spin states. On these grounds, we introduce here an effective 'virtual magnetic balance', a robust and user-friendly tool purposely tailored for polyradicals and devised to be used in parallel with experimental studies. The main objective of this tool is to provide reliable structures and quantitative splittings of spin states of large, complex molecules. We achieved this objective with reasonable computation times and in a theoretical framework that allows disentanglement of different stereo-electronic effects contributing to the overall experimental result. A recently synthesized tetraradical with remarkable chemical stability...
    Is part of: Physical chemistry chemical physics : PCCP, 29 March 2017, Vol.19(13), pp.9039-9044
    Identifier: 1463-9084 (E-ISSN); 28304042 Version (PMID); 10.1039/c7cp00186j (DOI)

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    Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach

    Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo
    Theoretical Chemistry Accounts, 2016, Vol.135(6), pp.1-17 [Peer Reviewed Journal]
    Springer Science & Business Media B.V.
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    Title: Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach
    Author: Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
    Subject: Natural organic dyes ; DSSC ; Absorption spectra ; QM/MM
    Description: A multi-level computational protocol is devised to calculate the absorption spectra in ethanol solution of a series of anthocyanidins relevant for dye-sensitized solar cells. The protocol exploits the high accuracy of second-order multi-reference perturbation theory to correct the results of the more feasible TD-DFT calculations, which were performed on hundreds of configurations sampled from molecular dynamics (MD) trajectories. The latter were purposely carried out with accurate and reliable force fields, specifically parameterized against quantum mechanical data, for each of the investigated dyes. Besides yielding maximum absorption wavelengths very close to the experimental values, the present approach was also capable of predicting reliable band shapes, even accounting for the subtle differences observed along the homolog series. Finally, the atomistic description achieved by MD simulations allowed for a deep insight into the different micro-solvation patterns around each anthocyanidin and their effects on the resulting dye’s properties. This work can be considered as a step toward the implementation of a computational protocol able to simulate the whole system formed by the organic dye and its heterogeneous embedding that constitutes dye-sensitized solar cells.
    Is part of: Theoretical Chemistry Accounts, 2016, Vol.135(6), pp.1-17
    Identifier: 1432-881X (ISSN); 1432-2234 (E-ISSN); 10.1007/s00214-016-1911-z (DOI)

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    Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

    Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo
    The Journal of chemical physics, 14 March 2017, Vol.146(10), pp.104103 [Peer Reviewed Journal]
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    Title: Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates
    Author: Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
    Subject: Articles;
    Description: The calculation of the energy gap between the magnetic states of organic poly-radicals still represents a challenging playground for quantum chemistry, and high-level techniques are required to obtain accurate estimates. On these grounds, the aim of the present study is twofold. From the one side, it shows that, thanks to recent algorithmic and technical improvements, we are able to compute reliable quantum mechanical results for the systems of current fundamental and technological interest. From the other side, proper parameterization of a simple Hubbard Hamiltonian allows for a sound rationalization of magnetic gaps in terms of basic physical effects, unraveling the role played by electron delocalization, Coulomb repulsion, and effective exchange in tuning the magnetic character of the ground state. As case studies, we have chosen three prototypical organic tri-radicals, namely, 1,3,5-trimethylenebenzene, 1,3,5-tridehydrobenzene, and 1,2,3-tridehydrobenzene, which differ either for geometric...
    Is part of: The Journal of chemical physics, 14 March 2017, Vol.146(10), pp.104103
    Identifier: 1089-7690 (E-ISSN); 28298126 Version (PMID); 10.1063/1.4977598 (DOI)

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    The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals

    Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro
    Physical chemistry chemical physics : PCCP, 11 July 2018, Vol.20(27), pp.18547-18555 [Peer Reviewed Journal]
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    Title: The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals
    Author: Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro
    Subject: Computational-Technique ; Experimental-Data ; Energy-GAP ; Fragment ; Mathematisches Verfahren ; Experimentelle Daten ; Energielücke ; Fragment ; Chemistry;
    Description: While technological applications demand the development of reliable computational techniques and accurate experiments for the characterization of diradicals, these species are still challenging systems for both theory and experiments. The singlet-triplet energy gap, the J-term of the Heisenberg-Dirac-van Vleck spin Hamiltonian, is the most significant quantity; its measurement and computational evaluation may serve for understanding and controlling magnetism at the molecular scale. In this framework, we report a study of three diradicals containing one or two nitronyl-nitroxide species. Using Difference Dedicated Configuration Interaction (DDCI) calculations, we investigate the multiconfigurational character of the O-N-C-N-O fragment of this unit. We find that a computational scheme that takes this nature into account is necessary to confidently obtain reliable values of the spin-spin coupling J. In addition, we show that the reduced DDCI2 scheme with a CAS(2,2) reference, which can reproduce...
    Is part of: Physical chemistry chemical physics : PCCP, 11 July 2018, Vol.20(27), pp.18547-18555
    Identifier: 1463-9084 (E-ISSN); 29952378 Version (PMID); 10.1039/c8cp02165a (DOI)

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    Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin

    Barone, Vincenzo, Ferretti, Alessandro, Pino, Ilaria
    Physical chemistry chemical physics : PCCP, 14 December 2012, Vol.14(46), pp.16130-7 [Peer Reviewed Journal]
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    Title: Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin
    Author: Barone, Vincenzo; Ferretti, Alessandro; Pino, Ilaria
    Subject: Absorption Spectra ; Approximation ; Band Theory ; Degrees of Freedom ; Mathematical Analysis ; Mathematical Models ; Photovoltaic Cells ; Solar Cells ; Miscellaneous Sciences (So);
    Description: The study of molecular species suitable as sensitizers in solar cells involves the understanding of their visible absorption spectrum. In this article we present a detailed theoretical study of the visible band which has been observed for cyanidin in acid solution. We performed accurate DFT and MRPT2 calculations on the protonated cyanidin in vacuo and in solution, where we have also computed the lineshape profile by including the effects of nuclear degrees of freedom in the harmonic approximation.
    Is part of: Physical chemistry chemical physics : PCCP, 14 December 2012, Vol.14(46), pp.16130-7
    Identifier: 1463-9084 (E-ISSN); 23114685 Version (PMID); 10.1039/c2cp42657a (DOI)

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    Noncovalent Interactions in the Catechol Dimer

    Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo
    Biomimetics, 2017, Vol.2(3) [Peer Reviewed Journal]