Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory von Branda, María M, Ferullo, Ricardo M, Causà, Mauro, Illas, Francesc

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Hydrogenated polycyclic aromatic hydrocarbons (HPAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model von Ferullo, Ricardo M, Zubieta, Carolina E, Belelli, Patricia G

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Theoretical Study on the Selective 1,2‐Reduction of α,β‐Unsaturated Ketones by Hydrogen Transfer Reaction on MgO(100) von Belelli, Patricia G., Fuente, Silvia A., Ferullo, Ricardo M.

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Theoretical Study of the Water–Gas Shift Reaction on a Au/Hematite Model Catalyst von Fuente, Silvia A., Zubieta, Carolina, Ferullo, Ricardo M., Belelli, Patricia G.

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Quantum chemical study on surface complex structures of phosphate on gibbsite von Luengo, Carina V., Castellani, Norberto J., Ferullo, Ricardo M.

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Theoretical study of glycine amino acid adsorption on graphene oxide von Rossi-Fernández, Ana C., Villegas-Escobar, Nery, Guzmán-Angel, Daniela, Gutiérrez-Oliva, Soledad, Ferullo, Ricardo M., Castellani, Norberto J., Toro-Labbé, Alejandro

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Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections von Ferullo, Ricardo M., Branda, Maria Marta, Illas, Francesc

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Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties von Fortunato, Leandro F., Zubieta, Carolina E., Fuente, Silvia A., Belelli, Patricia G., Ferullo, Ricardo M.

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Theoretical modeling of photocatalytic active species on illuminated TiO2 von BELELLI, Patricia G, FERULLO, Ricardo M, BRANDA, Maria M, CASTELLANI, Norberto J

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Theoretical study of SO2 adsorption on goethite (110) surface von Zubieta, Carolina E., Fortunato, Leandro F., Belelli, Patricia G., Ferullo, Ricardo M.

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Electrochemical formation and characterization of Au nanostructures on a highly ordered pyrolytic graphite surface von Gómez, José J. Arroyo, Zubieta, Carolina, Ferullo, Ricardo M., García, Silvana G.

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Adsorption of 2-propanol on MgO surface: A combined experimental and theoretical study von Fuente, Silvia A., Ferretti, Cristián A., Domancich, Nicolás F., Díez, Verónica K., Apesteguía, Carlos R., Di Cosimo, J. Isabel, Ferullo, Ricardo M., Castellani, Norberto J.

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An ethanol‐solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts von Dennehy, Mariana, Ferullo, Ricardo M., Freire, Eleonora, Baggio, Ricardo

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DFT study of isocyanate chemisorption on Cu(100) Correlation between substrate-adsorbate charge transfer and intermolecular interactions von BELELLI, Patricia G, GARDA, Graciela R, FERULLO, Ricardo M

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Formation of nitric oxide dimers on MgO-supported gold particles von Fuente, Silvia A., Fortunato, Leandro F., Domancich, Nicolás, Castellani, Norberto J., Ferullo, Ricardo M.

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Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study von Belelli, Patricia G., Ferullo, Ricardo M., Castellani, Norberto J.

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Cu(111)-supported W3Ox clusters: Stoichiometry and symmetry effects on CO2 activation and dissociation von Hurtado-Aular, Oscar, Ferullo, Ricardo M., Belelli, Patricia G.

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CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study von Hurtado-Aular, Oscar, Ferullo, Ricardo M., Belelli, Patricia G.

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CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT von Ferullo, Ricardo M., Fuente, Silvia A., Belelli, Patricia G., Castellani, Norberto J.

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Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO von Fuente, Silvia A., Ferullo, Ricardo M., Domancich, Nicolás F., Castellani, Norberto J.

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