Search Results - "Leiva, E. P. M."

Underpotential deposition: From planar surfaces to nanoparticles by Oviedo, O.A., Vélez, P., Macagno, V.A., Leiva, E.P.M.

“…An overview is given of selected theoretical, experimental and computer simulation research on thermodynamic modeling applied to the metal underpotential…”
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Electrochemical, HR-XPS and SERS study of the self-assembly of biphenyl 4,4′-dithiol on Au(111) from solution phase by Euti, E.M., Vélez Romero, P., Linarez Pérez, O., Ruano, G., Patrito, E.M., Zampieri, G., Leiva, E.P.M., Macagno, V.A., Cometto, F.P.

“…We report a comparative study of 4,4′-biphenyldithiol adlayers grown on Au(111) substrates in solution phase by different methods. Layers prepared by immersion…”
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Modeling of lithium-ion batteries is becoming viral: where to go? by Leiva, E. P. M.

“…We briefly summarize the most popular theoretical/computational techniques being used to model lithium-ion batteries and suggest some future tasks/challenges…”
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Stochastic model for spontaneous formation of molecular wires by Asar, J.A. Olmos, Mariscal, M.M., Leiva, E.P.M.

“…A stochastic model which may be used to analyze the formation of bonds connecting the interface formed by a substrate surface and a scanning tunneling…”
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Fast charging of alkali-ion batteries at the single-particle level: the impact of particle geometry on diffusional and kinetic bottlenecks in voltammetry by Gavilán-Arriazu, E. M., Barraco, D. E., Ein-Eli, Y., Leiva, E. P. M.

“…Shedding light onto the processes that limit the fast charging of alkali-ion battery cells constitutes a hotspot area. In the present work, we study two of the…”
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First principles calculations of mechanical properties of 4,4'-bipyridine attached to au nanowires by VELEZ, P, DASSIE, S. A, LEIVA, E. P. M

“…A first attempt is made to calculate the forces involved in the breaking of nanowires consisting of a molecule attached to nanosized metallic pieces. As a…”
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On how interactions influence kinetic limitations in alkali-ion batteries. Application to Li-ion intercalation into graphite through voltammetric experiments by Gavilán-Arriazu, E. M., Barraco, D. E., Leiva, E. P. M.

“…Here, we report on a novel study for battery application regarding the impact of interactions in charge transfer and diffusional features in finite-size…”
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Externally Applied Electric Fields on Immiscible Lipid Monolayers:  Repulsion between Condensed Domains Precludes Domain Migration by Wilke, N, Dassie, S. A, Leiva, E. P. M, Maggio, B

“…Lipid and protein molecules anisotropically oriented at a hydrocarbon−aqueous interface configure a dynamic array of self-organized molecular dipoles…”
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Assessment of the potential for hydrogen production from renewable resources in Argentina by Sigal, A., Leiva, E.P.M., Rodríguez, C.R.

“…The potential for hydrogen production from three major renewable resources (wind energy, solar energy and biomass) in Argentina is analyzed. This potential for…”
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Is hydrogen storage possible in metal-doped graphite 2D systems in conditions found on Earth? by Sigal, A, Rojas, M I, Leiva, E P M

“…Density functional theory (DFT) calculations are performed for the adsorption energy of hydrogen and oxygen on graphene decorated with a wide set of metals…”
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Monte Carlo simulation of metal deposition on foreign substrates by Giménez, M.C., Ramirez-Pastor, A.J., Leiva, E.P.M.

“…The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential…”
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Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study by Sigal, A., Rojas, M.I., Leiva, E.P.M.

“…In the present work, the decoration of a graphene sheet with nickel is considered as a hydrogen storage material by means of density functional theory…”
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Study of the natural resource and economic feasibility of the production and delivery of wind hydrogen in the province of Córdoba, Argentina by Sigal, A., Cioccale, M., Rodríguez, C.R., Leiva, E.P.M.

“…The wind map of the province of Córdoba, Argentina is improved starting from new wind measurements of ten meteorological stations installed in the province,…”
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Low-dimensional metallic nanostructures and their electrochemical relevance: Energetics and phenomenological approach by Oviedo, O.A., Mayer, C.E., Staikov, G., Leiva, E.P.M., Lorenz, W.J.

“…The energetic stability of a set of 36 adsorbate/substrate(1 1 1) couples involving Au, Ag, Cu, Ni, Pt, and Pd is analyzed for perfect metal surfaces and metal…”
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The origin of the catalysis of hydrogen peroxide reduction by functionalized graphene surfaces: A density functional theory study by Luque, G.L., Rojas, M.I., Rivas, G.A., Leiva, E.P.M.

“…The adsorption of hydrogen peroxide on pristine and modified graphene sheets is studied by means of density functional theory calculations. The system…”
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The limits of underpotential deposition in the nanoscale by Oviedo, O.A., Reinaudi, L., Leiva, E.P.M.

“…A thermodynamic model predicting the disappearance of the underpotential deposition phenomenon in the limit of small nanoparticles is proposed and developed…”
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Effect of chain stiffness on the morphology of polyelectrolyte complexes. A Monte Carlo simulation study by Narambuena, C.F., Leiva, E.P.M., Chávez-Páez, M., Pérez, E.

“…We have employed Monte Carlo simulations and a coarse grain model in order to analyze the final structure and morphology of complexes arising from the…”
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A new model for the prediction of oxygen interference in hydrogen storage systems by Sigal, A., Villarreal, M., Rojas, M.I., Leiva, E.P.M.

“…A new model is developed to analyze oxygen interference in hydrogen storage materials. It is based on the competitive adsorption isotherm between the two…”
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Underpotential deposition on free nanoparticles: Its meaning and measurement by Oviedo, O.A., Negre, C.F.A., Mariscal, M.M., Sánchez, C.G., Leiva, E.P.M.

“…The meaning of underpotential shift is discussed for free nanoparticles, where a redox couple is used to set potential control on them. Atomistic Monte Carlo…”
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Properties of rotating nanoalloys formed by cluster collision: a computer simulation study by Paz, S A, Leiva, E P M, Jellinek, J, Mariscal, M M

“…Results of dynamical simulations of collision-induced formation and properties of bimetallic nanoparticles are presented and analyzed. The analysis includes…”
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