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Theoretical analysis of band alignment and charge carriers migration in mixed-phase TiO2 systems
Cecilia I. N. Morgade, Norberto J. Castellani, Gabriela F. Cabeza
Journal of Computational Electronics , 17 (4) , 1505-1514 • 2018
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N-doping effects on the oxygen sensing of TiO2 films
C. Buono, M. Desimone, F. Schipani, C. M. Aldao, C. I. Vignatti, C. I. N. Morgade, G. F. Cabeza, T. F. Garetto
Journal of Electroceramics , 40 (1) , 72-77 • 2017
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Systematics of Structural, Phase Stability, and Cohesive Properties of η′-Cu6(Sn,In)5 Compounds Occurring in In-Sn/Cu Solder Joints
S. B. Ramos, N. V. González Lemus, C. E. Deluque Toro, G. F. Cabeza, A. Fernández Guillermet
Journal of Electronic Materials , 46 (7) , 4485-4496 • 2017
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Comparative study of CO adsorption on planar and tetrahedral Pt nanoclusters supported on TiO2(110) stoichiometric and reduced surfaces
Abel S. Maldonado, Cecilia I.N. Morgade, Susana B. Ramos, Gabriela F. Cabeza
Molecular Catalysis , 433 , 403-413 • 2017
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First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
Cecilia I.N. Morgade, Gabriela F. Cabeza
Computational Materials Science , 127 , 204-210 • 2017
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Cohesive properties of (Cu,Ni)–(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends
S.B. Ramos, N.V. González Lemus, G.F. Cabeza, A. Fernández Guillermet
Journal of Physics and Chemistry of Solids , 93 , 40-51 • 2016
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Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO 2 : A DFT+U study
Cecilia I.N. Morgade, Gabriela F. Cabeza
Computational Materials Science , 111 , 513-524 • 2016
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A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst
Guillermina Gómez, Patricia G. Belelli, Gabriela F. Cabeza, Norberto J. Castellani
Applied Surface Science , 353 , 820-828 • 2015
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Theoretical and experimental analysis of the oxidation of CO on Pt catalysts supported on modified TiO2(101)
Cecilia I.N. Morgade, Charito I. Vignatti, M. Sol Avila, Gabriela F. Cabeza
Journal of Molecular Catalysis A: Chemical , 407 , 102-112 • 2015
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Evaluating Pd–Ni layered catalysts for selective hydrogenation of 1,3-butadiene: A theoretical perspective
Guillermina Gómez, Patricia G. Belelli, Gabriela F. Cabeza, Norberto J. Castellani
Journal of Molecular Catalysis A: Chemical , 394 , 151-161 • 2014