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Mostrando resultados 1 a 17 de 17
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abr-20175-fluorouracil adsorption on hydrated silica: density functional theory based-studyDíaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra IsabelCONICET
sep-2016A van der Waals DFT study of PtH2 systems absorbed on pristine and defective grapheneLópez Corral, Ignacio; Piriz, Sebastián; Faccio, Ricardo; Juan, Alfredo; Avena, Marcelo Javier-
-Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storageLópez Corral, Ignacio; Irigoyen, Beatriz; Juan, Alfredo-
12-feb-2019Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC ironRey Saravia, D.; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel-
feb-2011Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfacesPronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; Solymosi, F.-
29-abr-2012Effect of thiol-functionalised silica on cisplatin adsorptionDíaz Compañy, Andrés Carlos Daniel; Simonetti, Sandra; Juan, Alfredo; Brizuela, GracielaComisión de Investigaciones Científicas
jun-2010Effects of potassium on the adsorption of methanol on β-Mo2C(001) surfacePistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.CONICET
nov-2015Impurity migration and effects on vacancy formation enthalpy in polycrystalline depleted uraniumLund, K. R.; Lynn, K. G.; Weber, M. H.; Macchi, Carlos Eugenio; Somoza, Alberto Horacio; Juan, Alfredo; Okuniewski, M. A.-
7-ago-2013Mn-Doped CeO2: DFT+U Study of a Catalyst for Oxidation ReactionsGarcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz-
ene-2013On 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 parametersLuna, Carla Romina; German, Estefania; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio-
15-abr-2017Redox behavior of a low-doped Pr-CeO2(111) surface. A DFT+U studyMilberg, Brian; Juan, Alfredo; Irigoyen, Beatriz del Luján-
dic-2008The effect of carbon on the electronic structure of FeNi alloys with a stacking faultJasen, Paula Verónica; Gonzalez, Estela Andrea; Gonzalez, Ruben Gabriel; Moro, L; Juan, Alfredo-
22-sep-2015The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical studySeitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján-
7-feb-2019The hydrogen interaction in an FCC FePd alloy with a vacancyArdenghi, 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 propertiesFernández Werner, Luciana; Faccio, Ricardo; Juan, Alfredo; Pardo, Helena; Montenegro, Benjamín; Mombrú, Álvaro W.-
2013Vacancy clustering in pure metals: some first principle calculations of positron lifetimes and momentum distributionsLuna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto HoracioComisión de Investigaciones Científicas
2013Vacancy clustering in pure metals: some first principle calculations of positron lifetimes and momentum distributionsLuna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto HoracioUniversidad de Buenos Aires. Facultad de Ciencias Económicas
Mostrando resultados 1 a 17 de 17