PAVONE, MICHELE
PAVONE, MICHELE
Dipartimento di Scienze chimiche
A unified quantum mechanics embedding theory for materials and molecules.
2012 C., Huang; Pavone, Michele; E. A., Carter
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION
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
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)
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
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
2013 Andrew M., Ritzmann; MUNOZ GARCIA, ANA BELEN; Pavone, Michele; John A., Keith; Emily A., Carter
Ab initio modeling of complex chemical systems
2010 M. Pavone
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
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
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111)
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
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
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
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
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
2008 A., Pedone; Pavone, Michele; M. C., Menziani; Barone, Vincenzo
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH
2003 Barone, Vincenzo; C., Benzi; Crescenzi, Orlando; Pavone, Michele
Analysis of the phase stability of LiMO2 layered oxides (M = Co, Mn, Ni)
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
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Crescenzi, Orlando; Barone, Vincenzo
Approche statique et dynamique de la réactivité: une étude DFT comparative
2004 L., Joubert; Pavone, Michele; Barone, Vincenzo; C., Adamo