PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; Pavone, Michele
Calculation of EPR parameters in solution by a recent integrated computational approach
2007 Cimino, P.; Crescenzi, Orlando; Pavone, Michele
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
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
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions
2006 Pavone, Michele; P., Cimino; Barone, Vincenzo
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 CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
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
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
2013 A., Maranzana; A., Giordana; A., Indarto; G., Tonachini; V., Barone; Causa', Mauro; Pavone, Michele
Ab initio modeling of complex chemical systems
2010 Pavone, Michele
Insufficient Hartree–Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures
2012 V. B., Oyeyemi; J. A., Keith; Pavone, Michele; E. A., Carter
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
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111)
2012 F., Libisch; C., Huang; P., Liao; Pavone, Michele; E., 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
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
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
DFT-D study of the benzene dimer: structural minima, energies and molecular dynamics
2007 Pavone, Michele
Embedded configuration interaction theory for metallic systems: from Kondo physics to chemisorption
2007 P., Huang; S., Sharifzadeh; Pavone, Michele; E., Carter
Semi-empirical dispersion correction at the metal/organic interface: accurate description of molecular adsorption on Ag(111).
2012 D., Forrer; Pavone, Michele; M., Casarin; V., Barone