Search Results - "Mercero, Jose M."

Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt2X Nanoclusters by Ugartemendia, Andoni, Mercero, José M., Jimenez‐Izal, Elisa, Cózar, Abel

“…The catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at…”
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Building machine learning assisted phase diagrams: Three chemically relevant examples by Telleria-Allika, Xabier, Mercero, Jose M., Lopez, Xabier, Matxain, Jon M.

“…In this work, we present a systematic procedure to build phase diagrams for chemically relevant properties by the use of a semi-supervised machine learning…”
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Sandwich-Like Complexes Based on “All-Metal” (Al4 2-) Aromatic Compounds by Mercero, Jose M, Ugalde, Jesus M

“…We report a new sandwich-like structure (Al4TiAl4 2-) based on the recently synthesized all-metal aromatic Al4 2- squares. This structure has two aromatic…”
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Aluminium in biological environments: a computational approach by Mujika, Jon I, Rezabal, Elixabete, Mercero, Jose M, Ruipérez, Fernando, Costa, Dominique, Ugalde, Jesus M, Lopez, Xabier

“…The increased availability of aluminium in biological environments, due to human intervention in the last century, raises concerns on the effects that this so…”
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The Aromaticity of Osmapentalenes Derivatives. An Analysis Based on Electron-delocalization Indices by Grande-Aztatzi, Rafael, Matito, Eduard, Ugalde, Jesus M, Mercero, Jose M

“…A systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried…”
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Electronic Excitation Energies of ZniOi Clusters by MATXAIN, Jon M., MERCERO, Jose M., FOWLER, Joseph E., UGALDE, Jesus M.

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Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation by Mercero, Jose M., Ugalde, Jesus M., Piris, Mario

“…The reliability of the recently proposed natural orbital functional supplemented with second-order Møller–Plesset calculations (NOF-MP2) has been assessed for…”
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Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters by Mercero, Jose M., Ugalde, Jesus M.

“…The electronic structures of the lowest energy spin-states of the cationic, neutral and anionic bare boron pentamer clusters have been investigated by means of…”
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Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins by Villaescusa, Leire, Hernández, Iker, Azcune, Laura, Rudi, Ainhoa, Mercero, José M., Landa, Aitor, Oiarbide, Mikel, Palomo, Claudio

“…The catalytic, enantio- and diastereoselective addition of hydantoin surrogates II to “rigidified” vinylidene bis­(sulfone) reagents is developed, thus…”
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Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen‐Exchange with SO2 by Mercero, Jose M., Rezabal, Elixabete, Ugalde, Jesus M., Weiske, Thomas, Li, Jilai

“…Using Fourier‐transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to…”
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Experiment and Theory Clarify: Sc + Receives One Oxygen Atom from SO 2 to Form ScO + , which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO 2 by Mercero, Jose M, Rezabal, Elixabete, Ugalde, Jesus M, Weiske, Thomas, Li, Jilai

“…Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc in the highly diluted gas phase reacts with SO to…”
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Comparison of Ti, Zr, and Hf as Cations for Metallocene-Catalyzed Olefin Polymerization by Silanes, Iñaki, Mercero, Jose M, Ugalde, Jesus M

“…In this paper we make use of a carefully chosen counterion model, B(CF2Cl)3, for a molecularly well-defined metallocenic catalyst counterion, B(C6F5)3, to…”
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Asymmetric Synthesis of Adjacent Tri‐ and Tetrasubstituted Carbon Stereocenters: Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2‐Carbaldehydes by Izquierdo, June, Demurget, Noémie, Landa, Aitor, Brinck, Tore, Mercero, Jose M., Dinér, Peter, Oiarbide, Mikel, Palomo, Claudio

“…A bifunctional amine/squaramide catalyst promoted direct aldol addition of an hydantoin surrogate to pyridine 2‐carbaldehyde N‐oxides to afford adducts bearing…”
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On the Affinity Regulation of the Metal-Ion-Dependent Adhesion Sites in Integrins by Sebastian, Eider San, Mercero, Jose M, Stote, Roland H, Dejaegere, Annick, Cossío, Fernando P, Lopez, Xabier

“…Density functional theory and a polarizable continuum model are used to (i) understand the affinity modulating mechanisms of the interaction between the…”
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Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation by Ugartemendia, Andoni, Mercero, Jose M., Cózar, Abel, Melander, Marko M., Akola, Jaakko, Jimenez‐Izal, Elisa

“…Control of CO emissions raises serious environmental concerns in the current chemical industry, as well as in nascent technologies based on hydrogen such as…”
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Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning by Ugartemendia, Andoni, Peeters, Kristien, Ferrari, Piero, Cózar, Abel, Mercero, Jose M., Janssens, Ewald, Jimenez‐Izal, Elisa

“…The vulnerability towards CO poisoning is a major drawback affecting the efficiency and long‐term performance of platinum catalysts in fuel cells. In the…”
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Front Cover: Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation (ChemCatChem 3/2024) by Ugartemendia, Andoni, Mercero, Jose M., Cózar, Abel, Melander, Marko M., Akola, Jaakko, Jimenez‐Izal, Elisa

“…The Front Cover illustrates the effect of Ge alloying on the catalytic performance of Pt subnano clusters for CO oxidation. Pure Pt clusters are sad because…”
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Few electron systems confined in Gaussian potential wells and connection to Hooke atoms by Telleria‐Allika, Xabier, Mercero, Jose M., Ugalde, Jesus M., Lopez, Xabier, Matxain, Jon M.

“…In this work, we have computed and implemented one‐body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set…”
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The Electronic Structure of the Al3− Anion: Is it Aromatic? by Mercero, Jose M., Matito, Eduard, Ruipérez, Fernando, Infante, Ivan, Lopez, Xabier, Ugalde, Jesus M.

“…Multiconfigurational high‐level electronic structure calculations show that the ${{\rm Al}{{- \hfill \atop 3\hfill}}}$ ring‐like cluster anion has three close…”
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The Ferrocene−Lithium Cation Complex in the Gas Phase by Irigoras, Arantxa, Mercero, Jose M, Silanes, Iñaki, Ugalde, Jesus M

“…The stable isomers of the ferrocene−lithium cation gas-phase ion complex have been studied with the hybrid density functional theory. The method of calculation…”
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