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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:scopusAtoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites
ArticleAbstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network ofPalabras claves:Atoms in molecules theory, density functional theory, Molybdenum sulfide catalystAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusAn 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:scopusFirst-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:scopusStudy of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density
ArticleAbstract: The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the LaplaciPalabras claves:Atomic graphs, Carbon monoxide, Chemisorption, density functional theory, Fe(100) surface, Laplacian of the electronic densityAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusStudy of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian
ArticleAbstract: Molecular orbital ab initio Hartree-Fock, post-Hartree-Fock at the MP2 and QCISD levels, and densityPalabras claves:(100) Cu surface, Atomic graph, Carbon monoxide, density functional theory, Laplacian of the electronic density, Molecular graph, Nitrogen monoxideAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopus