PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
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
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
X-ray and theoretical study of nemorosone
2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
Approche statique et dynamique de la réactivité: une étude DFT comparative
2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
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
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
First-principles study of Sr(2)Fe(2-x)Mo(x)O(6-d) (SFMO) for solid oxide fuel cell applications
2012 MUNOZ GARCIA, ANA BELEN; Pavone, Michele; E. A., Carter
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
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
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
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
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction
2011 V. B., Oyeyemi; Pavone, Michele; E. A., Carter