PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
Genenvet
2008 Peretti, Vincenzo; Pavone, LUIGI MICHELE; Pavone, Michele; Barbieri, Vittorio; Avallone, Luigi
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS
2004 Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe
Calculation of EPR parameters in solution by a recent integrated computational approach
2007 Cimino, P.; Crescenzi, Orlando; Pavone, Michele
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials
2011 Pavone, Michele; A. M., Ritzmann; 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
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
Quantum mechanical embedding theory based on a unique embedding potential
2011 C., Huang; Pavone, Michele; E. A., Carter
Unified quantum mechanics embedding theory for materials and molecules.
2012 C., Huang; 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
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
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
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
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
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
Effective first-principles modeling of complex physico-chemical processes.
2009 Pavone, Michele; V., Barone
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
Genenvet | 5.08 Concorsi di Progettazione | 2008 | Peretti, Vincenzo; Pavone, LUIGI MICHELE; Pavone, Michele; Barbieri, Vittorio; Avallone, Luigi | |
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 | |
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 | |
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 | |
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 | |
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials | 1.1 Articolo in rivista | 2011 | Pavone, Michele; A. M., Ritzmann; 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 | |
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 | |
Quantum mechanical embedding theory based on a unique embedding potential | 1.1 Articolo in rivista | 2011 | C., Huang; Pavone, Michele; E. 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 | |
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 | |
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 | |
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 | |
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 | |
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 | |
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 | |
Effective first-principles modeling of complex physico-chemical processes. | 4.1 Articoli in Atti di convegno | 2009 | Pavone, Michele; V., Barone |