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PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Risultati 1 - 20 di 205 (tempo di esecuzione: 0.018 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
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
Unified quantum mechanics embedding theory for materials and molecules. 4.2 Abstract in Atti di convegno 2012 C., Huang; Pavone, Michele; E. A., Carter
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
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
Insufficient Hartree–Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures 1.1 Articolo in rivista 2012 V. B., Oyeyemi; J. A., Keith; Pavone, Michele; 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
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
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
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 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
Multiscale modeling of biopolymers: numerical atomistic simulations 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; S., De Lillo; 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