PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
Ab initio modeling of complex chemical systems
2010 Pavone, Michele
Effective first-principles modeling of complex physico-chemical processes.
2009 Pavone, Michele; V., Barone
Iron phtalocyanine self-assembly on Ag(110): a combined STM/DFT study
2009 D., Forrer; F., Sedona; M., Di Marino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; 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
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions
2009 V., Barone; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia
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
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS
2004 Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe
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
Multiscale molecular modeling techniques for complex chemical systems
2009 V., Barone; Pavone, Michele
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
First-principles modeling of LaMO3 (M=Cr, Mn) based materials for solid oxide fuel cell applications
2011 Pavone, Michele; E. A., Carter
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 reaction pathways for dissociative adsorption of dioxygen on Al (111)
2012 F., Libisch; C., Huang; P., Liao; Pavone, Michele; E., 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 Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation
2014 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; Andrew M., Ritzmann; Emily A., Carter
Theoretical Insights on the Chemical Reactivity of MetalloPorphyrins Using Density Functional Theory
2006 I., Ciofini; L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
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
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; 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
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| Ab initio modeling of complex chemical systems | 1.1 Articolo in rivista | 2010 | Pavone, Michele | |
| Effective first-principles modeling of complex physico-chemical processes. | 4.1 Articoli in Atti di convegno | 2009 | Pavone, Michele; V., Barone | |
| 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 Marino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; 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 | |
| Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions | 4.1 Articoli in Atti di convegno | 2009 | V., Barone; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia | |
| 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 | |
| SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS | 4.1 Articoli in Atti di convegno | 2004 | Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe | |
| 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 | |
| Multiscale molecular modeling techniques for complex chemical systems | 4.1 Articoli in Atti di convegno | 2009 | V., Barone; Pavone, Michele | |
| 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 | |
| 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 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 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 | |
| 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 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 | |
| Theoretical Insights on the Chemical Reactivity of MetalloPorphyrins Using Density Functional Theory | 2.1 Contributo in volume (Capitolo o Saggio) | 2006 | I., Ciofini; L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo | |
| 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 | |
| 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 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 |