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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: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:scopusDFT thermodynamic study of the adsorption of CO<inf>2</inf> and H<inf>2</inf>O on W<inf>3</inf>O<inf>x</inf>/M(1 1 1) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction
ArticleAbstract: DFT calculations were performed to study the adsorption of CO2 and H2O on the inverse W3Ox/M(1 1 1)Palabras claves:CO 2, H O 2, Inverse WO /M(111) catalysts 3, water-gas shift reactionAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusDensity functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces
ArticleAbstract: A periodic density functional approach has been used in order to explore the interaction of NO withPalabras claves:Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacanciesAutores:Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.Fuentes:scopusActivation energy calculation for the retro-ene elimination reaction of propylene from diallyl ether
ArticleAbstract: The activation energy for the retro-ene elimination of propylene from diallyl ether was calculated aPalabras claves:Ab initio, Diallyl ether, Retro-ene reaction, Topology of the electronic charge density, Transition stateAutores:Alba Beatriz Vidal, Añez R., Fermín J.R., Izquierdo R., Rodríguez L.Fuentes: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:scopusOptimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study
ArticleAbstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. FPalabras claves:chlorobencene, DFT, Electrostatic potential, HDC, Molybdenum carbide, presulfidationAutores:Añez R., Bastardo A., David Santiago Coll, Rodríguez J.A., Velásquez M.Fuentes:scopusPeriodic DFT study of water adsorption on m-WO<inf>3</inf>(001), m-WO<inf>3</inf>(100), h-WO<inf>3</inf>(001) and h-WO<inf>3</inf>(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces
ArticleAbstract: Water adsorption on the (001) and (100) surfaces of monoclinic and hexagonal WO3 was studied using aPalabras claves:Adsorption, DFT, Hexagonal WO 3, Monoclinic WO 3, OH groups, WATERAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Sierraalta A.Fuentes:scopusUnraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni<inf>2</inf>P under Hydrodesulfurization Reaction Conditions: A DFT Study
ArticleAbstract: There is experimental evidence that the actual active phase of the Ni2P catalyst under hydrodesulfurPalabras claves:Autores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusStudy of temperature and ligand flexibility effects on coordination polymer formation from cyclobutanetetracarboxylic acid
ArticleAbstract: Three new coordination polymers based on the combination of rctt-1,2,3,4-cyclobutanetretracarboxylicPalabras claves:Autores:Añez R., Bello L., Bricẽo A., Edward E. Ávila, Escalona A., Gonzalez T., Mora A.J., Quintero M.Fuentes:googlescopus