BARONE, VINCENZO
BARONE, VINCENZO
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Risultati 1 - 8 di 8 (tempo di esecuzione: 0.017 secondi).
A plane wave implementation of the polarizable continuum model
2000 De Angelis, F.; Sgamellotti, A.; Cossi, M.; Rega, N.; Barone, V.
Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs
2008 De Angelis, Filippo; Santoro, Fabrizio; Nazeruddin, Mohammad K; Barone, Vincenzo
An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: Cationic chromophores as test cases
2014 Benassi, Enrico; Cappelli, Chiara; Carlotti, Benedetta; Barone, Vincenzo
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
2004 Pavone, Michele; Benzi, Caterina; De Angelis, Filippo; Barone, Vincenzo
Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle dynamical approach
2006 Pavone, Michele; Cimino, Paola; De Angelis, Filippo; Barone, Vincenzo
Models of Aged Magnesium-Silicate-Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation
2017 Pedone, Alfonso; Palazzetti, Federico; Barone, Vincenzo
Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model
2016 Aschi, Massimiliano; Barone, Vincenzo; Carlotti, Benedetta; Daidone, Isabella; Elisei, Fausto; Amadei, Andrea
Solvent effects on the UV (n → π*) and NMR (13C and17O) spectra of acetone in aqueous solution. an integrated car-parrinello and DFT/PCM approach
2005 Crescenzi, Orlando; Pavone, Michele; De Angelis, Filippo; Barone, Vincenzo