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scopus(6)
Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
ArticleAbstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), whichPalabras claves:Diels–Alder, kinetics, minimum energy path, NEB method, ThermodynamicsAutores:David Santiago Coll, Díaz M.A., Parra J.G.Fuentes: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: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: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:scopusMøller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins
ArticleAbstract: The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic cPalabras claves:Autores:Añez R., Castellanos O., David Santiago Coll, Sierraalta A., Soscun H.J.Fuentes:scopusThe kinetics and mechanism of the homogeneous, unimolecular gas-phase elimination of 2-(4-substituted-phenoxy)tetrahydro-2H-pyranes
ArticleAbstract: The gas-phase elimination kinetics of tetrahydropyranyl phenoxy ethers: 2-phenoxytetrahydro-2H-pyranPalabras claves:Autores:Alvarez-Aular A., Cartaya L., Chuchania G., David Santiago Coll, Maldonado A.Fuentes:scopus