Mostrando 10 resultados de: 20
Subtipo de publicación
Article(20)
Publisher
Journal of Computational Methods in Sciences and Engineering(3)
Journal of Physical Chemistry C(2)
ACS Omega(1)
Applied Surface Science(1)
Computational Materials Science(1)
Área temáticas
Química física(14)
Química inorgánica(10)
Química orgánica(5)
Ingeniería y operaciones afines(4)
Química analítica(4)
Área de conocimiento
Ciencia de materiales(12)
Ingeniería química(6)
Catálisis(5)
Química inorgánica(3)
Cinética química(2)
Objetivos de Desarrollo Sostenible
ODS 12: Producción y consumo responsables(20)
ODS 9: Industria, innovación e infraestructura(20)
Atoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras 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: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:scopusFirst principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusFirst-principles study of oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping
ArticleAbstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcuPalabras claves:Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitridesAutores:Añez R., Arreghini A., Beyer V., Breuil L., Czernohorsky M., David Santiago Coll, Degraeve R., Elliott S.D., Grillo M.E., Rodríguez J.A., Shariq A., Suhane A.Fuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusFirst-principles study of the nature of small nickel sulfide particles
ArticleAbstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a bPalabras claves:Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particlesAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., 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:scopusEthylene polymerization by binuclear chromium complex with tetrakis(pyrazolyl-methyl)benzene ligand
ArticleAbstract: Abstract: The reaction of one equivalent of 1,2,4,5-tetrakis(pyrazolyl-methyl)benzene ligand (L) witPalabras claves:1,2,4,5-Tetrakis(pyrazolyl-methyl)benzene, Binuclear chromium complex, Polyethylene, Polymer catalystAutores:David Santiago Coll, Gonzalez T., Karam A.R., Martínez I., Morales-Verdejo C., Rodríguez B.E., Rojas R.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:googlescopus