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Journal of Analytical and Applied Pyrolysis(1)
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A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusConversion 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: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:scopusExperimental and DFT studies for the kinetics and mechanism of the pyrolysis of 2-(4-substituted-phenoxy)tetrahydro-2H-pyranes in the gas-phase
ArticleAbstract: The gas-phase pyrolysis kinetics of tetrahydropyranyl phenoxy ethers: 2-(4-cyanophenoxy)tetrahydro-2Palabras claves:DFT study, Gas phase, kinetics, Mechanistic study, Tetrahydropyranyl ethersAutores:Alvarez-Aular A., Cartaya L., Chuchania G., David Santiago Coll, Maldonado A., Monascal Y.Fuentes:scopusRemarkable in vitro anti-HIV activity of new silver(I)- and gold(I)-N-heterocyclic carbene complexes. Synthesis, DNA binding and biological evaluation
ArticleAbstract: A novel metallomacrocyclic silver complex [Ag(C13H13N5)]2Br2 1 and a bimetallic bridged gold complexPalabras claves:Anti-HIV activity, Cytotoxic, DNA binding, Lipophilicity, Metal-NHC complexesAutores:Castro W., David Santiago Coll, Fernández M., Goite M.C., González S., Higuera-Padilla A.R., Leon Y., Ortega J.T., Rangel H.R., Sánchez O., Taylor P., Urdanibia I.Fuentes:scopusStability 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:scopus