IRIS

PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Risultati 1 - 20 di 205 (tempo di esecuzione: 0.098 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
Ab initio modeling of complex chemical systems 1.1 Articolo in rivista 2010 Pavone, Michele
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
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions 4.1 Articoli in Atti di convegno 2009 Barone, V.; Brancato, Giuseppe; Cimino, P.; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia
Effects of A- and B-site doping on {La,Sr}MnO3 (LSM)-based cathodematerials for solid oxide fuel cells. 4.2 Abstract in Atti di convegno 2012 Pavone, Michele; MUNOZ GARCIA, ANA BELEN; E. A., Carter
Semi-empirical dispersion correction at the metal/organic interface: accurate description of molecular adsorption on Ag(111). 4.2 Abstract in Atti di convegno 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 4.1 Articoli in Atti di convegno 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 4.1 Articoli in Atti di convegno 2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
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
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
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
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials 1.1 Articolo in rivista 2011 Pavone, Michele; A. M., Ritzmann; E. A., Carter
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction 1.1 Articolo in rivista 2011 V. B., Oyeyemi; Pavone, Michele; E. A., Carter
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50) 1.1 Articolo in rivista 2013 Andrew M., Ritzmann; MUNOZ GARCIA, ANA BELEN; Pavone, Michele; John A., Keith; Emily 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
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
Effective first-principles modeling of complex physico-chemical processes. 4.1 Articoli in Atti di convegno 2009 Pavone, Michele; V., Barone
Modeling self-assembled monolayers by dispersion corrected DFT calculations. The case of phtalocyanines on Ag(110) 4.1 Articoli in Atti di convegno 2008 D., Forrer; T., Orzali; F., Sedona; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Barone, Vincenzo; 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 Marino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; V., Barone
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