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Mostrando resultados 1 a 17 de 17
Fecha de publicación
Título
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abr-2017
5-fluorouracil adsorption on hydrated silica: density functional theory based-study
Díaz Compañy, Andres Carlos Daniel
;
Juan, Alfredo
;
Brizuela, Graciela Petra
;
Simonetti, Sandra Isabel
CONICET
sep-2016
A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene
López Corral, Ignacio
;
Piriz, Sebastián
;
Faccio, Ricardo
;
Juan, Alfredo
;
Avena, Marcelo Javier
-
-
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
López Corral, Ignacio
;
Irigoyen, Beatriz
;
Juan, Alfredo
-
12-feb-2019
Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
Rey Saravia, D.
;
Juan, Alfredo
;
Brizuela, Graciela Petra
;
Simonetti, Sandra Isabel
-
feb-2011
Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
Pronsato, Maria Estela
;
Pistonesi, Carolina
;
Juan, Alfredo
;
Farkas, A. P.
;
Bugyi, L.
;
Solymosi, F.
-
29-abr-2012
Effect of thiol-functionalised silica on cisplatin adsorption
Díaz Compañy, Andrés Carlos Daniel
;
Simonetti, Sandra
;
Juan, Alfredo
;
Brizuela, Graciela
Comisión de Investigaciones Científicas
jun-2010
Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
Pistonesi, Carolina
;
Juan, Alfredo
;
Farkas, Arnold Péter
;
Solymosi, F.
CONICET
nov-2015
Impurity migration and effects on vacancy formation enthalpy in polycrystalline depleted uranium
Lund, K. R.
;
Lynn, K. G.
;
Weber, M. H.
;
Macchi, Carlos Eugenio
;
Somoza, Alberto Horacio
;
Juan, Alfredo
;
Okuniewski, M. A.
-
7-ago-2013
Mn-Doped CeO2: DFT+U Study of a Catalyst for Oxidation Reactions
Garcia Pintos, Delfina
;
Juan, Alfredo
;
Irigoyen, Beatriz
-
ene-2013
On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters
Luna, Carla Romina
;
German, Estefania
;
Macchi, Carlos Eugenio
;
Juan, Alfredo
;
Somoza, Alberto Horacio
-
15-abr-2017
Redox behavior of a low-doped Pr-CeO2(111) surface. A DFT+U study
Milberg, Brian
;
Juan, Alfredo
;
Irigoyen, Beatriz del Luján
-
dic-2008
The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
Jasen, Paula Verónica
;
Gonzalez, Estela Andrea
;
Gonzalez, Ruben Gabriel
;
Moro, L
;
Juan, Alfredo
-
22-sep-2015
The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
Seitz, Hernan
;
Juan, Alfredo
;
Brizuela, Graciela Petra
;
Irigoyen, Beatriz del Luján
-
7-feb-2019
The hydrogen interaction in an FCC FePd alloy with a vacancy
Ardenghi, Juan Sebastian
;
Gonzalez, Estela Andrea
;
Jasen, Paula Verónica
;
Juan, Alfredo
-
-
Ultrathin (0 0 1) and (1 0 0) TiO2(B) sheets: surface reactivity and structural properties
Fernández Werner, Luciana
;
Faccio, Ricardo
;
Juan, Alfredo
;
Pardo, Helena
;
Montenegro, Benjamín
;
Mombrú, Álvaro W.
-
2013
Vacancy clustering in pure metals: some first principle calculations of positron lifetimes and momentum distributions
Luna, Carla Romina
;
Macchi, Carlos Eugenio
;
Juan, Alfredo
;
Somoza, Alberto Horacio
Comisión de Investigaciones Científicas
2013
Vacancy clustering in pure metals: some first principle calculations of positron lifetimes and momentum distributions
Luna, Carla Romina
;
Macchi, Carlos Eugenio
;
Juan, Alfredo
;
Somoza, Alberto Horacio
Universidad de Buenos Aires. Facultad de Ciencias Económicas