PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
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
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
First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation
2014 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; Andrew M., Ritzmann; Emily A., Carter
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111)
2012 F., Libisch; C., Huang; P., Liao; Pavone, Michele; E., Carter
Insufficient Hartree–Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures
2012 V. B., Oyeyemi; J. A., Keith; Pavone, Michele; E. A., Carter
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
Probing the H-Bond network of nitroxide free radicals in different solvent environment
2005 Pavone, Michele; Cimino, P.; Sillanpaa, A.; Barone, Vincenzo
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
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions
2006 Pavone, Michele; P., Cimino; Barone, Vincenzo
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
First-principles study of Sr2Fe2-xMoxO6 (SFMO) for solid oxide fuel cell applications
2011 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties
2004 Pavone, Michele; Barone, Vincenzo; I., Ciofini; L., Joubert; C., Adamo
Integrated approaches to compute optical spectra for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
X-ray and theoretical study of nemorosone
2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
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
Calculation of EPR parameters in solution by a recent integrated computational approach
2007 Cimino, P.; Crescenzi, Orlando; Pavone, Michele
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
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones
2005 A. L., Piccinelli; O., CUESTA RUBIO; M., BARRIOS CHICA; N., Mahmood; Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; L., Rastrelli
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| 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 | |
| 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 Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation | 1.1 Articolo in rivista | 2014 | Pavone, Michele; MUNOZ GARCIA, ANA BELEN; Andrew M., Ritzmann; Emily A., Carter | |
| Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111) | 4.2 Abstract in Atti di convegno | 2012 | F., Libisch; C., Huang; P., Liao; Pavone, Michele; E., Carter | |
| Insufficient Hartree–Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures | 1.1 Articolo in rivista | 2012 | V. B., Oyeyemi; J. A., Keith; Pavone, Michele; E. A., Carter | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| X-ray and theoretical study of nemorosone | 4.1 Articoli in Atti di convegno | 2008 | Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia | |
| 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 | |
| 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 | |
| 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 | |
| Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones | 1.1 Articolo in rivista | 2005 | A. L., Piccinelli; O., CUESTA RUBIO; M., BARRIOS CHICA; N., Mahmood; Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; L., Rastrelli |