BARONE, VINCENZO

BARONE, VINCENZO  

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Titolo Tipologia Data di pubblicazione Autore(i) File
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data 1.1 Articolo in rivista 2005 Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo; R., Tarroni; C., Zannoni
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS 4.1 Articoli in Atti di convegno 2004 M. C., Menziani; F., DE RIENZO; M., Sola; Langella, Emma; Barone, Vincenzo
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
A density functional study of thorium tetrahalides 1.1 Articolo in rivista 2000 Gagliardi, L.; Skylaris, C. K.; Willets, A.; Dyke, J. M.; Barone, Vincenzo
A direct procedure for the evaluation of solvent effects in MC-SCF calculations 1.1 Articolo in rivista 1999 Cossi, M.; Barone, Vincenzo; Robb, M.
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface 1.1 Articolo in rivista 2005 Festa, Gaetano; Cossi, Maurizio; Barone, Vincenzo; Cantele, Giovanni; Ninno, Domenico; Iadonisi, Giuseppe
A mean field approach for molecular simulations of fluid systems 1.1 Articolo in rivista 2005 Brancato, Giuseppe; A., DI NOLA; Barone, Vincenzo; A., Amadei
A Mean Field Approach for Molecular Simulations of Liquids and Solutions 4.1 Articoli in Atti di convegno 2005 Brancato, Giuseppe; A., Di Nola; Barone, Vincenzo; A., Amadei
A parameter-free quantum mechanical approach to the calculation of electron transfer rates for large systems in solution 1.1 Articolo in rivista 2006 R., Improta; Barone, Vincenzo; M. D., Newton
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution 1.1 Articolo in rivista 2006 R., Improta; Barone, Vincenzo; G., Scalmani; M. J., Frisch
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION 4.1 Articoli in Atti di convegno 2004 Barone, Vincenzo; R., Improta
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
A theoretical approach to simulate Alpo-kanemite structures 4.1 Articoli in Atti di convegno 2006 M., D'Amore; Barone, Vincenzo; Talarico, Giovanni; L., Marchese
A theoretical investigation of the ground end excited states of selected Ru and Os polypyridyl molecular dyes 1.1 Articolo in rivista 2002 Guillemoles, J.; Barone, Vincenzo; Joubert, L.; Adamo, C.
A THEORETICAL INVESTIGATION OF THE GROUND END EXCITED STATES OF SELECTED RU AND OS POLYPYRIDYL MOLECULAR DYES, 1.1 Articolo in rivista 2002 Barone, Vincenzo; Guillemoles, J.; Joubert, L.; Adamo, C.
A theoretical investigation of valence and Rydberg electronic states of acrolein 1.1 Articolo in rivista 2003 Aquilante, F.; Barone, Vincenzo; Roos, B. O.
A THEORETICAL INVESTIGATION OF VALENCE AND RYDBERG ELECTRONIC STATES OF ACROLEIN, 1.1 Articolo in rivista 2003 Barone, Vincenzo; F., Aquilante; B. B., Roos
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface 1.1 Articolo in rivista 2006 Cantele, Giovanni; Trani, Fabio; Ninno, Domenico; Cossi, Maurizio; Barone, Vincenzo
A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems 1.1 Articolo in rivista 2000 Talarico, G.; Budzelaar, Petrus Henricus Maria; Barone, Vincenzo; Adamo, C.
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 4.1 Articoli in Atti di convegno 2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele