PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
First-principles modeling of LaMO3 (M=Cr, Mn) based materials for solid oxide fuel cell applications
2011 Pavone, Michele; E. A., Carter
Probing the H-Bond network of nitroxide free radicals in different solvent environment
2005 Pavone, Michele; Cimino, P.; Sillanpaa, A.; Barone, Vincenzo
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
First-principles study of Sr(2)Fe(2-x)Mo(x)O(6-d) (SFMO) for solid oxide fuel cell applications
2012 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions
2009 Barone, V.; Brancato, Giuseppe; Cimino, P.; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia
Semi-empirical dispersion correction at the metal/organic interface: accurate description of molecular adsorption on Ag(111).
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
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
2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
Modeling self-assembled monolayers by dispersion corrected DFT calculations. The case of phtalocyanines on Ag(110)
2008 D., Forrer; T., Orzali; F., Sedona; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Barone, Vincenzo; Pavone, Michele
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
Calculation of EPR parameters in solution by a recent integrated computational approach
2007 Cimino, P.; Crescenzi, Orlando; Pavone, Michele
FIRST-PRINCIPLES MODELING OF PEROVSKITE TYPE TRANSITION METAL OXIDES AS CATHODE MATERIALS FOR SOLID OXIDE FUEL CELL APPLICATIONS
2011 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; E. A., Carter
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions
2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
First-principles modeling of cathode materials for solid oxide fuel cell applications
2011 Pavone, Michele; A. M., Ritzmann; MUNOZ GARCIA, ANA BELEN; E. A., Carter
Genenvet
2008 Peretti, Vincenzo; Pavone, LUIGI MICHELE; Pavone, Michele; Barbieri, Vittorio; Avallone, Luigi
X-ray and theoretical study of nemorosone
2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
Origin of the Energy Barrier to Chemical Reactions of O(2) on Al(111): Evidence for Charge Transfer, Not Spin Selection
2012 F., Libisch; C., Huang; P., Liao; Pavone, Michele; E. A., Carter
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals
2012 T., Tan; Pavone, Michele; D. B., Krisiloff; E. A., Carter
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50)
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
2014 Andrew M., Ritzmann; Pavone, Michele; MUNOZ GARCIA, ANA BELEN; John A., Keith; Emily A., Carter
| 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 | |
| Probing the H-Bond network of nitroxide free radicals in different solvent environment | 4.1 Articoli in Atti di convegno | 2005 | Pavone, Michele; Cimino, P.; Sillanpaa, A.; Barone, Vincenzo | |
| EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach | 2.1 Contributo in volume (Capitolo o Saggio) | 2007 | Barone, Vincenzo; P., Cimino; 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| Genenvet | 5.08 Concorsi di Progettazione | 2008 | Peretti, Vincenzo; Pavone, LUIGI MICHELE; Pavone, Michele; Barbieri, Vittorio; Avallone, Luigi | |
| X-ray and theoretical study of nemorosone | 4.1 Articoli in Atti di convegno | 2008 | Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia | |
| Origin of the Energy Barrier to Chemical Reactions of O(2) on Al(111): Evidence for Charge Transfer, Not Spin Selection | 1.1 Articolo in rivista | 2012 | F., Libisch; C., Huang; P., Liao; Pavone, Michele; E. A., Carter | |
| 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 | |
| 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 |