PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
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
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
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
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS
2004 Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe
Ab initio modeling of complex chemical systems
2010 Pavone, Michele
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
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
Modeling self-assembled monolayers by dispersion corrected DFT calculations. The case of phtalocyanines on Ag(110)
2008 D., Forrer; T., Orzali; F., Sedona; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Barone, Vincenzo; Pavone, Michele
Multiscale modeling of biopolymers: numerical atomistic simulations
2008 Pavone, Michele; S., De Lillo; Barone, Vincenzo
X-ray and theoretical study of nemorosone
2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
Integrated approaches to compute optical spectra for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
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
Multiscale molecular modeling techniques for complex chemical systems
2009 V., Barone; 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
First-principles study of Sr2Fe2-xMoxO6 (SFMO) for solid oxide fuel cell applications
2011 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; 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 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
Multi-scale integrated computational approaches: applications in material and life sciences
2006 Pavone, Michele
Approche statique et dynamique de la réactivité: une étude DFT comparative
2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
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 | |
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 | |
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 | |
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 | |
Ab initio modeling of complex chemical systems | 1.1 Articolo in rivista | 2010 | Pavone, Michele | |
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 | |
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 | |
Modeling self-assembled monolayers by dispersion corrected DFT calculations. The case of phtalocyanines on Ag(110) | 4.1 Articoli in Atti di convegno | 2008 | D., Forrer; T., Orzali; F., Sedona; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Barone, Vincenzo; Pavone, Michele | |
Multiscale modeling of biopolymers: numerical atomistic simulations | 4.1 Articoli in Atti di convegno | 2008 | Pavone, Michele; S., De Lillo; 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 | |
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 | |
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 | |
Multiscale molecular modeling techniques for complex chemical systems | 4.1 Articoli in Atti di convegno | 2009 | V., Barone; 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 | |
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 | |
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 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 | |
Multi-scale integrated computational approaches: applications in material and life sciences | 4.1 Articoli in Atti di convegno | 2006 | Pavone, Michele | |
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 |