IRIS

Sfoglia per Autore  

Opzioni
Mostrati risultati da 1 a 20 di 354
Titolo Tipologia Data di pubblicazione Autore(i) File
Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model 1.1 Articolo in rivista 2024 Romano, Eugenio; Barone, Vincenzo; Budzelaar, P. H. M.; De Rosa, Claudio; Talarico, Giovanni
Reversible trans-alkylation mechanisms at homogeneous catalytic systems investigated by a combined DFT and ASM-NEDA approach 1.1 Articolo in rivista 2023 Zunino, Rachele; Luise, Davide; Barone, Vincenzo; DE ROSA, Claudio; Talarico, Giovanni
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 1.1 Articolo in rivista 2018 Schiavo, Eduardo; Latouche, Camille; Barone, Vincenzo; Crescenzi, Orlando; Muñoz-García, Ana B; Pavone, Michele
Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol 1.1 Articolo in rivista 2018 Manini, Paola; Bietti, Massimo; Galeotti, Marco; Salamone, Michela; Lanzalunga, Osvaldo; Cecchini, Martina M.; Reale, Samantha; Crescenzi, Orlando; Napolitano, Alessandra; De Angelis, Francesco; Barone, Vincenzo; D'Ischia, Marco
Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals 1.1 Articolo in rivista 2018 Falivene, Laura; Barone, Vincenzo; Talarico, Giovanni
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1) 1.1 Articolo in rivista 2018 Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study 1.1 Articolo in rivista 2011 Rega, Nadia; Brancato, Giuseppe; Petrone, Alessio; Caruso, Pasquale; Barone, Vincenzo
First principle simulation of vibrationally resolvedoptical spectra 4.1 Articoli in Atti di convegno 2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Calculation of structural and magnetic properties of free radicals using DFT and TD-DFT approaches and the new N07D basis set 4.1 Articoli in Atti di convegno 2009 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; P., Cimino
Fully integrated approach to compute vibrationally resolvedoptical spectra: from small molecules to macrosystems 4.1 Articoli in Atti di convegno 2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; P., Panek; F., Santoro; Barone, Vincenzo
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases. 1.1 Articolo in rivista 2009 Barone, Vincenzo; Casarin, M.; Forrer, D.; Pavone, Michele; Sambi, M.; Vittadini, A.
Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case 1.1 Articolo in rivista 2008 C., Puzzarini; Barone, Vincenzo
The 60th Birthday of Nino Russo 1.1 Articolo in rivista 2008 Barone, Vincenzo; T., Marino; M. C., Michelini; E., Sicilia; M., Toscano
A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations 1.1 Articolo in rivista 2008 C., Puzzarini; Barone, Vincenzo
Bottom-up approach to innovative memory devices: I. Intrinsic and environmental effects on the molecular component 1.1 Articolo in rivista 2008 Pino, Ilaria; Sementa, Luca; Causa', Mauro; Barone, Vincenzo
Vibronically Resolved Electronic Circular Dichroism Spectra of (R)-(+)-3-Methylcyclopentanone: A Theoretical Study 1.1 Articolo in rivista 2008 N., Lin; F., Santoro; X., Zhao; A., Rizzo; Barone, Vincenzo
Absorption Spectrum of A–T DNA Unraveled by Quantum Mechanical Calculations in Solution on the (dA)2·(dT)2 Tetramer 1.1 Articolo in rivista 2008 F., Santoro; Barone, Vincenzo; R., Improta
Integrated experimental and theoretical approach for the structural characterization of Hg2+aqueous solutions 1.1 Articolo in rivista 2008 P., D'Angelo; V., Migliorati; G., Mancini; Barone, Vincenzo; G., Chillemi
Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments 1.1 Articolo in rivista 2008 S., Carlotto; A., Polimeno; C., Ferrante; C., Benzi; Barone, Vincenzo
An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments 1.1 Articolo in rivista 2008 S., Carlotto; R., Riccò; C., Ferrante; M., Maggini; A., Polimeno; C., Benzi; Barone, Vincenzo
Mostrati risultati da 1 a 20 di 354
Legenda icone

  •  file ad accesso aperto
  •  file disponibili sulla rete interna
  •  file disponibili agli utenti autorizzati
  •  file disponibili solo agli amministratori
  •  file sotto embargo
  •  nessun file disponibile