PAVONE, MICHELE
PAVONE, MICHELE
DIPARTIMENTO DI SCIENZE CHIMICHE
First-principles modeling of cathode materials for solid oxide fuel cell applications
2011 Pavone, Michele; A. M., Ritzmann; MUNOZ GARCIA, ANA BELEN; E. A., Carter
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
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
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Multiscale molecular modeling techniques for complex chemical systems
2009 V., Barone; Pavone, Michele
Multi-scale integrated computational approaches: applications in material and life sciences
2006 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
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
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
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
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
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
Origin of the Energy Barrier to Chemical Reactions of O(2) on Al(111): Evidence for Charge Transfer, Not Spin Selection
2012 F., Libisch; C., Huang; P., Liao; Pavone, Michele; E. A., Carter
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
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
Effective first-principles modeling of complex physico-chemical processes.
2009 Pavone, Michele; V., Barone
Approche statique et dynamique de la réactivité: une étude DFT comparative
2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo
Ab initio modeling of complex chemical systems
2010 Pavone, Michele