PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Multiscale molecular modeling techniques for complex chemical systems
2009 V., Barone; Pavone, Michele
Multi-scale integrated computational approaches: applications in material and life sciences
2006 Pavone, Michele
Iron phtalocyanine self-assembly on Ag(110): a combined STM/DFT study
2009 D., Forrer; F., Sedona; M., Di Martino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; V., Barone
Theoretical modelling of weakly bound molecular complexes in the ground and excited electronic states: semi-empirical DFT versus post-HF approaches
2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
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
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons
2014 Victor B., Oyeyemi; David B., Krisiloff; John A., Keith; Florian, Libisch; Pavone, Michele; Emily A., Carter
Unified quantum mechanics embedding theory for materials and molecules.
2012 C., Huang; Pavone, Michele; E. A., Carter
A unified quantum mechanics embedding theory for materials and molecules.
2012 C., Huang; Pavone, Michele; E. A., Carter
Oxide ion transport in Sr2Fe1.5Mo0.5O6-delta, a mixed ion-electron conductor: new insights from first principles modeling
2013 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; Andrew M., Ritzmann; Emily A., Carter
Structural Revision of Clusianone (I) and 7-epi-Clusianone (II) and anti-HIV Activity of Polyisoprenylated Benzophenones.
2005 Anna Lisa, Piccinelli; Osmany Cuesta, Rubio; Mariano Barrios, Chica; Naheed, Mahmood; Pagano, Bruno; Pavone, Michele; Vincenzo, Barone; Luca, Rastrelli
Quantum mechanical embedding theory based on a unique embedding potential
2011 C., Huang; Pavone, Michele; E. A., Carter
Effects of A- and B-site doping on {La,Sr}MnO3 (LSM)-based cathodematerials for solid oxide fuel cells.
2012 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; E. A., Carter
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
Calculation of EPR parameters in solution by a recent integrated computational approach
2007 Cimino, P.; Crescenzi, Orlando; 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
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| Accurate ground and excited state studies for molecular systems of biological interest. | 4.1 Articoli in Atti di convegno | 2007 | Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo | |
| Multiscale molecular modeling techniques for complex chemical systems | 4.1 Articoli in Atti di convegno | 2009 | V., Barone; Pavone, Michele | |
| Multi-scale integrated computational approaches: applications in material and life sciences | 4.1 Articoli in Atti di convegno | 2006 | Pavone, Michele | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| Unified quantum mechanics embedding theory for materials and molecules. | 4.2 Abstract in Atti di convegno | 2012 | C., Huang; Pavone, Michele; E. A., Carter | |
| A unified quantum mechanics embedding theory for materials and molecules. | 4.2 Abstract in Atti di convegno | 2012 | C., Huang; Pavone, Michele; E. A., Carter | |
| 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 | |
| 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 | |
| Quantum mechanical embedding theory based on a unique embedding potential | 1.1 Articolo in rivista | 2011 | C., Huang; Pavone, Michele; E. A., Carter | |
| 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 | |
| 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 | |
| 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 | |
| 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 |