IRIS

PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Risultati 1 - 20 di 205 (tempo di esecuzione: 0.055 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
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
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
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions 4.1 Articoli in Atti di convegno 2006 Pavone, Michele; P., Cimino; Barone, Vincenzo
First-principles modeling of cathode materials for solid oxide fuel cell applications 4.2 Abstract in Atti di convegno 2011 Pavone, Michele; A. M., Ritzmann; MUNOZ GARCIA, ANA BELEN; E. A., Carter
Modeling self-assembled monolayers by dispersion corrected DFT calculations. The case of phtalocyanines on Ag(110) 4.1 Articoli in Atti di convegno 2008 D., Forrer; T., Orzali; F., Sedona; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Barone, Vincenzo; Pavone, Michele
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
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 4.1 Articoli in Atti di convegno 2007 Rega, Nadia; Barone, Vincenzo; Brancato, Giuseppe; Cimino, P.; Crescenzi, Orlando; Pavone, Michele
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
Ab initio modeling of complex chemical systems 1.1 Articolo in rivista 2010 Pavone, Michele
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
X-ray and theoretical study of nemorosone 4.1 Articoli in Atti di convegno 2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
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
Structural Revision of Clusianone (I) and 7-epi-Clusianone (II) and anti-HIV Activity of Polyisoprenylated Benzophenones. 1.5 Abstract in rivista 2005 Anna Lisa, Piccinelli; Osmany Cuesta, Rubio; Mariano Barrios, Chica; Naheed, Mahmood; Pagano, Bruno; Pavone, Michele; Vincenzo, Barone; Luca, Rastrelli
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 Marino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; V., Barone
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
Integrated approaches to compute optical spectra for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Oxide ion transport in Sr2Fe1.5Mo0.5O6-delta, a mixed ion-electron conductor: new insights from first principles modeling 1.1 Articolo in rivista 2013 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; Andrew M., Ritzmann; Emily A., Carter
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50) 1.1 Articolo in rivista 2013 Andrew M., Ritzmann; MUNOZ GARCIA, ANA BELEN; Pavone, Michele; John A., Keith; Emily A., Carter
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons 1.1 Articolo in rivista 2014 Victor B., Oyeyemi; David B., Krisiloff; John A., Keith; Florian, Libisch; Pavone, Michele; Emily A., Carter