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Journal of Computational Methods in Sciences and Engineering(2)
Journal of Molecular Catalysis A: Chemical(2)
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Química física(5)
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scopus(5)
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:scopusNature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies
ArticleAbstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atomsPalabras claves:Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoSAutores:Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. ArayFuentes:scopusTopological study of charge density in AlTi, AlTi<inf>3</inf> and Al <inf>3</inf>Ti intermetallics
Conference ObjectAbstract: Intermetallics AlTi, Al3Ti and AlTi3 have been characterized in terms of the electron density topoloPalabras claves:Al Ti 3, AlTi, AlTi 3, Atoms in molecules theory, charge density, enthalpy of formation, EWF, IntermetallicsAutores:Gutiérrez K., Luiggi N., Rodríguez J.A., Yosslen R. ArayFuentes:scopus