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PAVONE, MICHELE

PAVONE, MICHELE  

DIPARTIMENTO DI SCIENZE CHIMICHE  

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Risultati 1 - 20 di 185 (tempo di esecuzione: 0.042 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
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
X-ray and theoretical study of nemorosone 4.1 Articoli in Atti di convegno 2008 Pagano, Bruno; Pavone, Michele; Barone, Vincenzo; C. A., Mattia
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
Integrated approaches to compute optical spectra for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Structural Revision of Clusianone (I) and 7-epi-Clusianone (II) and anti-HIV Activity of Polyisoprenylated Benzophenones. 1.5 Abstract in rivista 2005 Anna Lisa, Piccinelli; Osmany Cuesta, Rubio; Mariano Barrios, Chica; Naheed, Mahmood; Pagano, Bruno; Pavone, Michele; Vincenzo, Barone; Luca, Rastrelli
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons 1.1 Articolo in rivista 2014 Victor B., Oyeyemi; David B., Krisiloff; John A., Keith; Florian, Libisch; Pavone, Michele; Emily A., Carter
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states 1.1 Articolo in rivista 2014 Andrew M., Ritzmann; Pavone, Michele; MUNOZ GARCIA, ANA BELEN; John A., Keith; Emily A., Carter
Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study 1.1 Articolo in rivista 2008 Pagano, Bruno; Pavone, Michele; A. L., Piccinelli; L., Rastrelli; O., Cuesta Rubio; C. A., Mattia; Barone, Vincenzo
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
Theoretical modelling of weakly bound molecular complexes in the ground and excited electronic states: semi-empirical DFT versus post-HF approaches 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; 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
Multiscale molecular modeling techniques for complex chemical systems 4.1 Articoli in Atti di convegno 2009 V., Barone; 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 Martino; M., Sambi; A., Vittadini; M., Casarin; E., Tondello; Pavone, Michele; V., Barone
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
Effective first-principles modeling of complex physico-chemical processes. 4.1 Articoli in Atti di convegno 2009 Pavone, Michele; V., Barone
Multiscale modeling of biopolymers: numerical atomistic simulations 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; S., De Lillo; Barone, Vincenzo
Theoretical Insights on the Chemical Reactivity of MetalloPorphyrins Using Density Functional Theory 2.1 Contributo in volume (Capitolo o Saggio) 2006 I., Ciofini; L., Joubert; Pavone, Michele; Barone, Vincenzo; 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
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