PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Risultati 1 - 20 di 184 (tempo di esecuzione: 0.053 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 4.1 Articoli in Atti di convegno 2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS 4.1 Articoli in Atti di convegno 2004 Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe
Calculation of EPR parameters in solution by a recent integrated computational approach 4.1 Articoli in Atti di convegno 2007 Cimino, P.; Crescenzi, Orlando; Pavone, Michele
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions 4.1 Articoli in Atti di convegno 2009 Barone, V.; Brancato, Giuseppe; Cimino, P.; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia
X-ray and theoretical study of nemorosone 4.1 Articoli in Atti di convegno 2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
Approche statique et dynamique de la réactivité: une étude DFT comparative 4.1 Articoli in Atti di convegno 2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
Iron phtalocyanine self-assembly on Ag(110): a combined STM/DFT study 4.1 Articoli in Atti di convegno 2009 D., Forrer; F., Sedona; M., Di Martino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; V., Barone
Multiscale molecular modeling techniques for complex chemical systems 4.1 Articoli in Atti di convegno 2009 V., Barone; Pavone, Michele
Calculation of EPR parameters of nitroxides in solution by an integrated computational approach 4.1 Articoli in Atti di convegno 2007 P., Cimino; Pavone, Michele; Barone, Vincenzo; S., Carlotto; M., Zerbetto; A., Polimeno
Theoretical modelling of weakly bound molecular complexes in the ground and excited electronic states: semi-empirical DFT versus post-HF approaches 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Effective first-principles modeling of complex physico-chemical processes. 4.1 Articoli in Atti di convegno 2009 Pavone, Michele; V., Barone
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties 4.1 Articoli in Atti di convegno 2004 Pavone, Michele; Barone, Vincenzo; I., Ciofini; L., Joubert; C., Adamo
First-principles study of Sr(2)Fe(2-x)Mo(x)O(6-d) (SFMO) for solid oxide fuel cell applications 4.2 Abstract in Atti di convegno 2012 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Crescenzi, Orlando; Barone, Vincenzo
Magnetic properties of nitroxide spin-probes: reliable account of molecular motions and non specific solvent effects by time dependent and time-independent approaches 4.1 Articoli in Atti di convegno 2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
First-principles study of Sr2Fe2-xMoxO6 (SFMO) for solid oxide fuel cell applications 4.2 Abstract in Atti di convegno 2011 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
First-principles modeling of LaMO3 (M=Cr, Mn) based materials for solid oxide fuel cell applications 4.2 Abstract in Atti di convegno 2011 Pavone, Michele; E. A., Carter
Semi-empirical dispersion correction at the metal/organic interface: accurate description of molecular adsorption on Ag(111). 4.2 Abstract in Atti di convegno 2012 D., Forrer; Pavone, Michele; M., Casarin; V., Barone
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals 1.1 Articolo in rivista 2012 T., Tan; Pavone, Michele; D. B., Krisiloff; E. A., Carter
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction 1.1 Articolo in rivista 2011 V. B., Oyeyemi; Pavone, Michele; E. A., Carter