BARONE, VINCENZO

BARONE, VINCENZO  

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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
Quantum mechanical study of regioselectivity of radical additions to substituted olefins 1.1 Articolo in rivista 2000 Arnaud, R.; Vetere, V.; Barone, Vincenzo
On the dissociation of N6 into 3 N2 molecules, 1.1 Articolo in rivista 2000 Gagliardi, L.; Evangelisti, S.; Barone, Vincenzo; Roos, B.
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model 1.1 Articolo in rivista 2001 Pomelli, C. S.; Tomasi, J.; Barone, Vincenzo
Ab-initio study of the gas-phase structure and electronic properties of M-CH3 (M=Li,Na) and M-CCH (M=Li,Na,K): A combined post Hartree-Fock and density functional study 1.1 Articolo in rivista 2000 Scalmani, G.; Bredas, J.; Barone, Vincenzo
Quantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe' 1.1 Articolo in rivista 2001 Improta, R.; Scalmani, G.; Barone, Vincenzo
Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide 1.1 Articolo in rivista 1999 DI MATTEO, A.; Adamo, C.; Cossi, M.; Rey, P.; Barone, Vincenzo
Theoretical study of a new building block for organic conductors: Tetrathiapentalene and its radical cation 1.1 Articolo in rivista 1999 Adamo, C.; Arnaud, R.; Scalmani, G.; Mueller, H.; Sahli, F.; Barone, Vincenzo
Solvent effect on vertical electronic transitions by the polarizable continuum model 1.1 Articolo in rivista 2000 Cossi, M.; Barone, Vincenzo
A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution 1.1 Articolo in rivista 2000 Adamo, C.; Barone, Vincenzo
Performance of a new hybrid Hartree-Fock / Kohn-Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts 1.1 Articolo in rivista 1999 Bienati, M.; Adamo, C.; Barone, Vincenzo
Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals 1.1 Articolo in rivista 1999 Adamo, C.; Barone, Vincenzo
Analytical second derivatives of the free energy in solution by polarizable continuum models 1.1 Articolo in rivista 1998 Cossi, M.; Barone, Vincenzo
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model 1.1 Articolo in rivista 1998 Amovilli, C.; Barone, Vincenzo; Cammi, R.; Cances, E.; Cossi, M.; Mennucci, B.; Pomelli, C. S.; Tomasi, J.