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PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Titolo Tipologia Data di pubblicazione Autore(i) File
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
FIRST-PRINCIPLES MODELING OF PEROVSKITE TYPE TRANSITION METAL OXIDES AS CATHODE MATERIALS FOR SOLID OXIDE FUEL CELL APPLICATIONS 4.2 Abstract in Atti di convegno 2011 Pavone, Michele; 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
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
Genenvet 5.08 Concorsi di Progettazione 2008 Peretti, Vincenzo; Pavone, LUIGI MICHELE; Pavone, Michele; Barbieri, Vittorio; Avallone, Luigi
Effects of A- and B-site doping on {La,Sr}MnO3 (LSM)-based cathodematerials for solid oxide fuel cells. 4.2 Abstract in Atti di convegno 2012 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; E. A., Carter
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
Multi-scale integrated computational approaches: applications in material and life sciences 4.1 Articoli in Atti di convegno 2006 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
Prediction of Molecular Properties for Systems of Biological Interests 4.1 Articoli in Atti di convegno 2007 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele
DFT-D study of the benzene dimer: structural minima, energies and molecular dynamics 4.1 Articoli in Atti di convegno 2007 Pavone, Michele
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes 1.1 Articolo in rivista 2013 A., Maranzana; A., Giordana; A., Indarto; G., Tonachini; V., Barone; Causa', Mauro; Pavone, Michele
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
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states 1.1 Articolo in rivista 2014 Andrew M., Ritzmann; Pavone, Michele; MUNOZ GARCIA, ANA BELEN; John A., Keith; Emily A., Carter
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
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
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 computational approaches for ground and excited state studies for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
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
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