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Colloids and Surfaces A: Physicochemical and Engineering Aspects(1)
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Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces
Book PartAbstract:Palabras claves:Active sites on surfaces, Atoms in molecules, Quantum Theorie, Solid state, Structure of hydrodesulfurization MoS2 catalysts, surfaces, Three-dimensional gridAutores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusBehavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
ArticleAbstract: Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems havePalabras claves:Co-surfactants, Emulsions, INTERFACE, molecular dynamics, SurfactantsAutores:P. Iza, Parra J.G., Peter Iza, Schott E., Yosslen R. Aray, Zarate X.P.Fuentes:googlescopusAn implementation of the atoms in molecules theory to the FPLAPW method
ArticleAbstract: The "atoms in molecules" theory (AIM) is very useful to extract significant information from the elePalabras claves:Atoms in molecules theory, density functional theory, Full potential linearized augmented-plane wave method, Topology of the electronic charge density, WIEN 97Autores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopus<sup>14</sup>N NQR and ab initio MO calculations of quinolines, naphthyridines, and benzodiazines
ArticleAbstract: The 14N NQR spectra of quinoline, 2-chloroquinoline, 1,5-naphthyridine and its hydrated form, 1,8-naPalabras claves:Autores:Marino R.A., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopus<sup>14</sup>N nuclear quadrupole resonance and ab initio MO study of organic azides
ArticleAbstract: An ab inito SCF-MO calculation of the electric field gradient (EFG) using a double zeta basis set wiPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusAb initia MO calculation in terms of localized orbitals of the <sup>14</sup>N electric field gradient in nitriles
ArticleAbstract: The contributions of each localized orbital of the CN group and of the molecular remainder to the NPalabras claves:Autores:Gomperts R., Murgich J., Saavedra J., Urdaneta C., Yosslen R. ArayFuentes:scopusAb initio calculation of gas-phase methyl radical formation over Mg<sup>2+</sup>O<sup>2-</sup> and Li<sup>+</sup>O<sup>-</sup> adsorption model sites
ArticleAbstract: The interaction of CH4 with Mg2+ O2- and Li+O- adsorption model sites was studied using ab initio caPalabras claves:Autores:Rodrŕguez J., Ruette F., Yosslen R. ArayFuentes:scopusExploring the behavior of 1-butanol and 2-butanol alcohols located in the interfacial region of the n-hexane/water, cyclohexane/water and toluene/water systems through molecular dynamics
ArticleAbstract: Macroscopic interfacial properties (film thickness, interfacial tension and concentration) of the n-Palabras claves:Autores:Parra J.G., Yosslen R. ArayFuentes:scopusExploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
ArticleAbstract: Using molecular dynamics simulations a systematic study of the binding energy per cross sectional arPalabras claves:binding energies per area, hydrocarbon water interface, Linear alkyl benzene sulfonates, molecular dynamicsAutores:Alejandro Martiz, Cecilia A. Paredes, Eduardo V. Ludeña, Jímenez D.M., Mauricio Heriberto Cornejo, Parra J.G., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes:scopusExploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules
ArticleAbstract: The nature of the H-bonds between the human protein HLA-DR1 (DRB*0101) and the hemagglutinin peptidePalabras claves:hemagglutinin peptide, Human class II MHC protein, Hydrogen bonds, Quantum theory of atoms in moleculesAutores:Aguilera-García R., Izquierdo D., Yosslen R. ArayFuentes:scopus