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Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study
ArticleAbstract: ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated BrønstedPalabras claves:DME, NH adsorption 3, ONIOM, SAPO, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusDFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., Yosslen R. ArayFuentes:scopusExploring the structure-solubility relationship of asphaltene models in toluene, heptane, and amphiphiles using a molecular dynamic atomistic methodology
ArticleAbstract: The solubility parameters, δ, of several asphaltene models were calculated by mean of an atomistic NPalabras claves:Autores:David Santiago Coll, Hernández-Bravo R., Parra J.G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusNew theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve
ArticleAbstract: ONIOM(DFT:PM3) calculations were carried out to investigate and characterize possible acid sites ofPalabras claves:acid sites, Adsorption, ONIOM, SAPO-11, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusReactivity of dirhenium and triruthenium carbonyls toward a biphosphole ligand: M–M, P–P and C–H bonds cleavage
ArticleAbstract: The reaction of [Re2(CO)8(CH3CN)2] with bis(2-thienyl)biphosphole in refluxing n-octane affords thePalabras claves:Biphosphole, C-H activation, Metal-metal and phosphorus-phosphorus bonds cleavage, Tetranuclear cluster, η -phospholyl complex 5Autores:Arce A.J., David Santiago Coll, Edward E. Ávila, Fuentes F., Gonzalez T., Hissler M., MacHado R.A., Peña D., Réau R., Yomaira OteroFuentes:googlescopusStability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles
ArticleAbstract: The hydrogenolysis reaction catalyzed by a transition metal solid catalyst is a potential way to traPalabras claves:Autores:David Santiago Coll, Delbecq F., Sautet P., Yosslen R. ArayFuentes:scopusStudy of the Reaction Mechanism of Triazines and Associated Species for H<inf>2</inf>S Scavenging
ArticleAbstract: Natural gas produced worldwide contains, among other compounds, H2S and CO2. Both gases in the presePalabras claves:Autores:David Santiago Coll, Díaz M.A., Román M.N.Fuentes:scopus