PAVONE, MICHELE

PAVONE, MICHELE  

Dipartimento di Scienze chimiche  

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Risultati 1 - 20 di 148 (tempo di esecuzione: 0.023 secondi).
Titolo Data di pubblicazione Autore(i) File
A unified quantum mechanics embedding theory for materials and molecules. 1-gen-2012 C., Huang; Pavone, Michele; E. A., Carter
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 1-gen-2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 1-gen-2007 Barone, Vincenzo; P., Cimino; Crescenzi, Orlando; Pavone, Michele
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50) 1-gen-2013 Andrew M., Ritzmann; MUNOZ GARCIA, ANA BELEN; Pavone, Michele; John A., Keith; Emily A., Carter
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states 1-gen-2014 Andrew M., Ritzmann; Pavone, Michele; MUNOZ GARCIA, ANA BELEN; John A., Keith; Emily A., Carter
Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies 1-gen-2013 Andrew M., Ritzmann; MUNOZ GARCIA, ANA BELEN; Pavone, Michele; John A., Keith; Emily A., Carter
Ab initio modeling of complex chemical systems 1-gen-2010 M. Pavone
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties 1-gen-2004 Pavone, Michele; Barone, Vincenzo; I., Ciofini; L., Joubert; C., Adamo
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals 1-gen-2012 T., Tan; Pavone, Michele; D. B., Krisiloff; E. A., Carter
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111) 1-gen-2012 F. Libisch; C. Huang; P. Liao; M. Pavone; E. Carter
Ab initio study of anchoring groups for CuGaO 2 delafossite-based p-type dye sensitized solar cells 1-gen-2019 Munoz-Garcia, A. B.; Caputo, L.; Schiavo, E.; Baiano, C.; Maddalena, P.; Pavone, M.
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 1-gen-2018 Schiavo, Eduardo; Latouche, Camille; Barone, Vincenzo; Crescenzi, Orlando; Muñoz-García, Ana B; Pavone, Michele
Ab initio study of PbCr(1- x)SxO4 solid solution: An inside look at Van Gogh Yellow degradation 1-gen-2016 MUNOZ GARCIA, ANA BELEN; Massaro, Arianna; Pavone, Michele
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction 1-gen-2011 V. B., Oyeyemi; Pavone, Michele; E. A., Carter
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite 1-gen-2008 A., Pedone; Pavone, Michele; M. C., Menziani; Barone, Vincenzo
Accurate ground and excited state studies for molecular systems of biological interest. 1-gen-2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 1-gen-2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
Analysis of the phase stability of LiMO2 layered oxides (M = Co, Mn, Ni) 1-gen-2020 Tuccillo, M.; Palumbo, O.; Pavone, M.; Munoz-Garcia, A. B.; Paolone, A.; Brutti, S.
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 1-gen-2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Crescenzi, Orlando; Barone, Vincenzo
Approche statique et dynamique de la réactivité: une étude DFT comparative 1-gen-2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo