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Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions
S. Simonetti, A. Díaz Compañy, E. Pronsato, A. Juan, G. Brizuela, A. Lam
Applied Surface Science , 359 , 474-479 • 2015
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Effects of the electron–hole pair in Auger and X-ray photoemission spectroscopy from surfaces of Fe–Si
J.L. Gervasoni, M. Jenko, B. Poniku, I. Belič, A. Juan
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 354 , 313-316 • 2015
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Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
V. Cardoso Schwindt, J.S. Ardenghi, P. Bechthold, A. Juan, B. Setina Batic, M. Jenko, E.A. González, P.V. Jasen
Applied Surface Science , 354 , 401-407 • 2015
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Geometrical and Electronic Properties of Hydrated Sodium Montmorillonite and Tetracycline Montmorillonite from DFT Calculations
Silvina Pirillo, Carla R. Luna, Ignacio López-Corral, Alfredo Juan, Marcelo J. Avena
The Journal of Physical Chemistry C , 119 (28) , 16082-16088 • 2015
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Impurity migration and effects on vacancy formation enthalpy in polycrystalline depleted uranium
K.R. Lund, K.G. Lynn, M.H. Weber, C. Macchi, A. Somoza, A. Juan, M.A. Okuniewski
Journal of Nuclear Materials , 466 , 343-350 • 2015
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Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface
Hernán Seitz, Carla Luna, Alfredo Juan, Graciela Brizuela, Beatriz Irigoyen
The Journal of Physical Chemistry C , 119 (9) , 4967-4975 • 2015
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Valley properties of doped graphene in a magnetic field
Juan Sebastian Ardenghi, Pablo Bechthold, Estela Gonzalez, Paula Jasen, Alfredo Juan
The European Physical Journal B , 88 (2) • 2015
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A DFT study of cyclopropane adsorption on Pt(111). Electronic structure and bonding
E. Germán, I. López-Corral, S. Pirillo, A. Juan, G. Brizuela
Applied Surface Science , 303 , 324-330 • 2014
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A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
Estefanía Germán, Carla Luna, Jorge Marchetti, Paula Jasen, Carlos Macchi, Alfredo Juan
International Journal of Hydrogen Energy , 39 (4) , 1732-1739 • 2014
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A Theoretical Study of the Effect of Zr-, Nb-Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface
Estefanía Germán, Valeria Verdinelli, Carla R. Luna, Alfredo Juan, David Sholl
The Journal of Physical Chemistry C , 118 (8) , 4231-4237 • 2014