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Browsing per Sponsorship "Red Española de Supercomputación"

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Browsing per Sponsorship "Red Española de Supercomputación"

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    Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent 
    Martinez-Ortigosa, Joaquin; Millán, Reisel; Simancas, Jorge; Hernández-Rodríguez, Manuel; Vidal Moya, José Alejandro; Jorda Moret, Jose Luis; Martineau-Corcos, Charlotte; Sarou-Kanian, Vincent; Boronat Zaragoza, Mercedes; Blasco Lanzuela, Teresa; Rey Garcia, Fernando (The Royal Society of Chemistry, 2024-01-03)
    [EN] The choice of structure directing agents (SDAs) in zeolite synthesis significantly impacts the arrangement of active sites, thereby influencing the stabilization of reaction intermediates with profound implications ...
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    Evidences of persisting thermal structures in Couette flows 
    Alcántara-Ávila, Francisco; Gandía-Barberá, Sergio; Hoyas, S (Elsevier, 2019-04)
    [EN] DNS of passive thermal turbulent Couette flow at several friction Reynolds numbers (180, 250, and 500), and the Prandtl number of air are presented. The time averaged thermal flow shows the existence of long and wide ...
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    Influence of the zeolite support on the catalytic properties of confined metal clusters: a periodic DFT study of O2 dissociation on Cu-n clusters in CHA 
    Gallego-Rodríguez, Mario; Corma Canós, Avelino; Boronat Zaragoza, Mercedes (The Royal Society of Chemistry, 2022-12-14)
    [EN] The catalytic properties of sub-nanometer Cun clusters are modified by interactions with inorganic supports used for their stabilization. In this work, the reactivity towards O2 dissociation of Cu5 and Cu7 clusters ...
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    LES study on spray combustion with renewable fuels under ECN Spray-A conditions 
    Mira Martínez, Daniel; Pérez-Sánchez, Eduardo J.; Surapaneni, Anurag; Benajes, Jesús; García-Oliver, José M; Pastor Enguídanos, José Manuel; De Leon-Ceriani, Daiana (American Society of Mechanical Engineers (ASME), 2021-10-15)
    [EN] Poly-Oxymethylene Dimethyl Ethers (OMEx) are being intensively investigated because of their potentially renewable synthesis path, which make them suitable as liquid fuels for low-carbon transport applications. In the ...
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    Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure 
    Gomis, O.; Vilaplana Cerda, Rosario Isabel; Pérez-González, E.; Ruiz-Fuertes, J.; Rodríguez-Hernández, P.; Muñoz, A.; Errandonea, D.; Segura. A.; Santamaría-Pérez, D.; Alonso-Gutiérrez, P.; Sanjuan, M.L.; Tiginyanu, I.M.; Ursaki, V.V.; Manjón, Francisco-Javier (Elsevier, 2023-04-05)
    [EN] Optical absorption measurements at high pressure have been performed in two phases of the ordered -vacancy compound (OVC) ZnGa2Se4: defect stannite (DS) and defect chalcopyrite (DC). The direct bandgap energy of both ...
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    Orpiment under compression: metavalent bonding at high pressure 
    Cuenca-Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel; Gomis, O.; Mujica, Andres; Radescu, Silvana; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Da Silva, Estelina Lora; Popescu, Catalin; Ibañez, Jordi; Vilaplana Cerda, Rosario Isabel; Manjón, Francisco-Javier (The Royal Society of Chemistry, 2020-02-14)
    [EN] We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide crystals (a-As2S3), aka mineral orpiment, under compression. X-ray ...
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    Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions 
    Albero-Sancho, Josep; Vidal, Alfonso; Migani, Annapaola; Concepción Heydorn, Patricia; Blancafort, Lluís; García Gómez, Hermenegildo (American Chemical Society, 2019-01-07)
    [EN] P-doped graphene (Phy-G) prepared by pyrolysis of phytic acid at 900 degrees C under inert atmosphere has been evaluated as a metal-free catalyst for the thermochemical water splitting. XPS, solid-state P-31 NMR, and ...
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    Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties. 
    Gallego-Parra, Samuel; Gomis, O.; Vilaplana Cerda, Rosario Isabel; Cuenca-Gotor, Vanesa Paula; Martínez-García, Domingo; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Romero, Aldo; Majumdar, Arnab; Ahuja, Rajeev; Popescu, Catalin; Manjón, Francisco-Javier (The Royal Society of Chemistry, 2021-10-27)
    [EN] This joint experimental and theoretical study of the structural and vibrational properties of beta-In2S3 upon compression shows that this tetragonal defect spinel undergoes two reversible pressure-induced order¿disorder ...