PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
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
X-ray and theoretical study of nemorosone
2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
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
A unified quantum mechanics embedding theory for materials and molecules.
2012 C., Huang; Pavone, Michele; E. A., Carter
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
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
Quantum mechanical embedding theory based on a unique embedding potential
2011 C., Huang; 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
First-principles study of Sr2Fe2-xMoxO6 (SFMO) for solid oxide fuel cell applications
2011 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
Multiscale modeling of biopolymers: numerical atomistic simulations
2008 Pavone, Michele; S., De Lillo; Barone, Vincenzo
Approche statique et dynamique de la réactivité: une étude DFT comparative
2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
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
Integrated approaches to compute optical spectra for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
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
Effective first-principles modeling of complex physico-chemical processes.
2009 Pavone, Michele; V., Barone
Ab initio modeling of complex chemical systems
2010 Pavone, Michele
Calculation of EPR parameters of nitroxides in solution by an integrated computational approach
2007 P., Cimino; Pavone, Michele; Barone, Vincenzo; S., Carlotto; M., Zerbetto; A., Polimeno
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| 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 | |
| X-ray and theoretical study of nemorosone | 4.1 Articoli in Atti di convegno | 2008 | Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| Quantum mechanical embedding theory based on a unique embedding potential | 1.1 Articolo in rivista | 2011 | C., Huang; 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 | |
| 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 | |
| Multiscale modeling of biopolymers: numerical atomistic simulations | 4.1 Articoli in Atti di convegno | 2008 | Pavone, Michele; S., De Lillo; Barone, Vincenzo | |
| 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 | |
| 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 | |
| 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 | |
| Effective first-principles modeling of complex physico-chemical processes. | 4.1 Articoli in Atti di convegno | 2009 | Pavone, Michele; V., Barone | |
| Ab initio modeling of complex chemical systems | 1.1 Articolo in rivista | 2010 | 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 | |
| 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 |