PAVONE, MICHELE

PAVONE, MICHELE  

Dipartimento di Scienze chimiche  

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Titolo Tipologia Data di pubblicazione Autore(i) File
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
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
Embedded configuration interaction theory for metallic systems: from Kondo physics to chemisorption 4.1 Articoli in Atti di convegno 2007 P., Huang; S., Sharifzadeh; Pavone, Michele; E., Carter
Calculation of EPR parameters in solution by a recent integrated computational approach 4.1 Articoli in Atti di convegno 2007 P., Cimino; Crescenzi, Orlando; 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; P., Cimino; A., Sillanpaa; 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
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
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
Ab initio modeling of complex chemical systems 1.1 Articolo in rivista 2010 Pavone, Michele
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 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 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
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
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
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
Multi-scale integrated computational approaches: applications in material and life sciences 4.1 Articoli in Atti di convegno 2006 Pavone, Michele
DFT-D study of the benzene dimer: structural minima, energies and molecular dynamics 4.1 Articoli in Atti di convegno 2007 Pavone, Michele
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 4.1 Articoli in Atti di convegno 2007 Rega, Nadia; Barone, Vincenzo; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele
Prediction of Molecular Properties for Systems of Biological Interests 4.1 Articoli in Atti di convegno 2007 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele