Search Results - "Molina, L.M."

Water adsorption and dissociation on gold catalysts supported on anatase-TiO2(101) by Valdés, H., Molina, L.M., Alonso, J.A.

“…The presence of water can strongly affect the reactivity of gold catalysts. For this reason, ab initio density functional simulations have been performed to…”
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Some recent theoretical advances in the understanding of the catalytic activity of Au by Molina, L.M., Hammer, B.

“…We present a small review of recent density-functional-theory (DFT) studies of the reactivity towards CO oxidation of supported Au nano-particles. The possible…”
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Theoretical study of thiol-induced reconstructions on the Au(1 1 1) surface by Molina, L.M., Hammer, B.

“…A new suggestion for the structure of the Au substrate underlying self-assembled monolayers (SAM) made of thiols is presented on the basis of density…”
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Multigenerational prenatal stress increases the coherence of brain signaling among cortico–striatal–limbic circuits in adult rats by Skelin, I, Needham, M.A, Molina, L.M, Metz, G.A.S, Gruber, A.J

“…Highlights • Prenatal stress delivered over multiple consecutive generations causes widespread changes in brain signaling. • The field potential power was…”
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Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors by Arellano, J.S., Molina, L.M., López, M.J., Alonso, J.A.

“…[Display omitted] The adsorption of intact and dissociated water molecules on the surfaces of the Pt3Zr alloy and pure Zr have been investigated by means of…”
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Interaction of molecular and atomic hydrogen with single-wall carbon nanotubes by Alonso, J.A., Arellano, J.S., Molina, L.M., Rubio, A., Lopez, M.J.

“…Density functional calculations are performed to study the interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes…”
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The activity of the tetrahedral Au 20 cluster: charging and impurity effects by Molina, L.M., Hammer, B.

“…Several issues concerning the activity of the magical Au 20 cluster are addressed with the help of Density Functional Theory (DFT) simulations. First, the…”
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Mechanistic insight into the CO oxidation reaction at pure, Nb-doped and Mo-doped medium size Pt clusters by Molina, L.M., Arranz-Simón, C., Alonso, J.A.

“…•Specially stable conformation of Pt18 cluster results in low CO binding energy•Substitution of one Pt atom by Nb distorts the structure and causes a rise in…”
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Oxygen vacancies on TiO2(1110) and their interaction with H2O and O2 : A combined high-resolution STM and DFT study by WENDT, S, SCHAUB, R, HAMMER, B, BESENBACHER, F, MATTHIESEN, J, VESTERGAARD, E. K, WAHLSTRÖM, E, RASMUSSEN, M. D, THOSTRUP, P, MOLINA, L. M, LAEGSGAARD, E, STENSGAARD, I

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Ab initio studies of propene oxide formation at gold nanocatalysts supported on anatase-TiO2 by Molina, L.M., Alonso, J.A.

“…[Display omitted] •Propene oxide adsorbed on anatase-TiO2 is highly stable, with a binding energy of 1.5 eV.•The barrier for its desorption is almost 2 eV,…”
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Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts by Molina, L.M., Benito, A., Alonso, J.A.

“…[Display omitted] •Alloying changes binding energies and barriers.•Larger ethanol dissociation for palladium-rich alloys.•Easier desorption of products for…”
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Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study by Molina, Luis M., Lee, Sungsik, Sell, Kristian, Barcaro, Giovanni, Fortunelli, Alessandro, Lee, Byeongdu, Seifert, Soenke, Winans, Randall E., Elam, Jeffrey W., Pellin, Michael J., Barke, Ingo, von Oeynhausen, Viola, Lei, Yu, Meyer, Randall J., Alonso, Julio A., Fraile Rodríguez, Arantxa, Kleibert, Armin, Giorgio, Suzanne, Henry, Claude R., Meiwes-Broer, Karl-Heinz, Vajda, Stefan

“…Model silver nanocatalysts between 9 and 23 nm in size were prepared by size-selected cluster deposition from a free cluster beam on amorphous alumina films…”
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New insights on the reaction mechanisms for CO oxidation on Au catalysts by Molina, L.M., Lesarri, A., Alonso, J.A.

“…Main stages of the CO oxidation reaction mechanism at the Au 5 cluster under a high concentration of CO. Ab initio density functional theory simulations are…”
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Promoting and poisoning effects of Na and Cl coadsorption on CO oxidation over MgO-supported Au nanoparticles by Broqvist, Peter, Molina, Luis M., Grönbeck, Henrik, Hammer, Bjørk

“…Density-functional theory has been used to study the CO oxidation reaction at model Au/MgO catalysts modified by either Na (an electron donor) or Cl (an…”
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Differential expression of μ-opioid receptors in the nucleus accumbens, amygdala and VTA depends on liking for alcohol, chronic alcohol intake and estradiol treatment by Molina-Martínez, L.M., Juárez, J.

“…•Affectations of the opioid system are related to exacerbated alcohol consumption.•High alcohol consumption in wild type rats increased MOR expression in the…”
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Deficit of β-endorphin neurons in the hypothalamus and high expression of MOR in mesolimbic structures are related to high alcohol consumption in outbred rats by Molina-Martínez, L.M., Juárez, J.

“…Clinical studies have postulated that β-endorphin deficiency generates excessive alcohol consumption, and it has been shown that the reduction of β-endorphin…”
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Effects of chronic infection by Toxoplasma gondii on spatial memory, olfactory sensibility, and social behavior in male mice by Sepulveda-Cuellar, R.D, Soria-Medina, D.A, Luna-Pasten, H, Canedo-Solares, I, Gomez-Chavez, F, Molina-Lopez, L.M, Correa-Beltran, M.D

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First report of Bacillus pumilus on Phaseolus vulgaris in Spain by Font, M.I, Bassimba, D.D.M, Cebrián, M.C, Molina, L.M, Jordá, C

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Structural models of inorganic fullerene-like structures by Ascencio, J.A., Perez-Alvarez, M., Molina, L.M., Santiago, P., José-Yacaman, M.

“…In the study of fullerene-like structures, some of the more interesting systems are the inorganic cages, made of MoS 2 (usually named inorganic fullerenes),…”
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Significado de la primera gestación en mujeres mayores de 35 años by Lozano Romero, Alba Norys, Hernández Molina, Luz Mery

“…Objetivo: Describir el significado de la gestación para un grupo demujeres primigestantes mayores de 35 años atendidas en una Institución Prestadora de…”
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