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A new complex of copper-phosphole. Synthesis, characterization and evaluation of biological activity
ArticleAbstract: As part of the search for effective cancer chemotherapy, we describe here the synthesis, characterizPalabras claves:cytotoxicity, DNA, Metal–phosphole complexes, Phosphole, ThioredoxinAutores:Alba Beatriz Vidal, Alfonso S., Castro W., Fernández M., González S., Higuera-Padilla A.R., Reiber A., Taylor P., Urdanibia I., Yomaira OteroFuentes:scopusA 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:scopusTheoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes
ArticleAbstract: Theoretical studies for the kinetics of the gas phase elimination of 2-hydroxynitroalkanes were carrPalabras claves:ab initio calculations, kinetics, Pyrolysis; 2-hydroxy nitroalkanes, reaction mechanism, Transition state structure, Unimolecular eliminationAutores:Alba Beatriz Vidal, Añez R., Chuchania G., Córdova-Sintjago T.C., Izquierdo R., Sierraalta A.Fuentes:scopusThermodynamic stability of promoted niobium sulfide catalyst for hydrodesulfurization: A dft study
ArticleAbstract: Density functional theory calculations of single-layer models of niobium sulfide catalysts promotedPalabras claves:Canonical Potential, DFT, HDS, Niobium Sulfide Catalysts, Promotor effectAutores:Alba Beatriz Vidal, Alejandro Martiz, Darío E. Arroyo, Dick Zambrano Salinas, Eduardo V. Ludeña, Haci Baykara, Mauricio Heriberto Cornejo, Peter Darwin Iza Toapanta, Samantha SamaniegoFuentes:googleorcidscopusSpecial chemical properties of RuO x nanowires in RuO x/TiO 2(110): Dissociation of water and hydrogen production
ArticleAbstract: Recently, there has been a strong interest in understanding the role of mixed-metal oxides in catalyPalabras claves:Autores:Alba Beatriz Vidal, Evans J., Kundu S., Liu P., Ramírez P.J., Rodríguez J.A., S. Kundu, Senanayake S.D., Stacchiola D.J., Yang F.Fuentes:scopusTheoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS2 S-edge induced by hydrogen adsorption under HDS reaction conditions
ArticleAbstract: Density functional theory (DFT) calculations and an atomistic thermodynamic approach were used to stPalabras claves:Autores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusFirst-principles study of low miller index Ni3S2 surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, Coll S., Maria Elena Grillo, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusThe bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces
Conference ObjectAbstract: The adsorption and activation of a CO<inf>2</inf> molecule on cubic δ-MoC(001) and orthorhombic β-MoPalabras claves:Autores:Alba Beatriz Vidal, Illas F., Posada-Pérez S., Ramírez P.J., Rodríguez J.A., Viñes F.Fuentes:scopusWhen ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides
ArticleAbstract: Nanostructured RuO<inf>x</inf>/TiO<inf>2</inf>(110) catalysts have a remarkable catalytic activity fPalabras claves:Autores:Alba Beatriz Vidal, Evans J., Graciani J., Rodríguez J.A., Sanz J.F., Stacchiola D.J., Yang F.Fuentes:scopusAtoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS2 bulk
ArticleAbstract: MoS<inf>2</inf> bulk packing was studied using the Atoms in Molecules Theory. The network of bond paPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopus