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scopus(6)
A numerical method for the topological analysis of the Laplacian of the electronic charge density in molecules and solids
ArticleAbstract: A numerical method that analyzes the topology of the Laplacian of the electronic density regardlessPalabras claves:Autores:López‐boada R., Rodríguez J.A., Yosslen R. ArayFuentes: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:scopusC library for topological study of the electronic charge density
ArticleAbstract: The topological study of the electronic charge density is useful to obtain information about the kinPalabras claves:C language, multidimensional interpolation, QTAIMAutores:Rodríguez J.A., Vega D., 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:scopusThe topology of the valence shall and the electric field gradient at the nitrogen nucleus in aziridines
ArticleAbstract: The ab initio molecular charge density ρ(r) of substituted aziridines was calculated at the MP2 levePalabras claves:Aziridines, Electric field gradient, Laplacian of the charge density, Molecular charge distributionAutores:Murgich J., Rodríguez J.A., Rosillo F., Yosslen R. ArayFuentes:scopusNumerical determination of the topological properties of the electronic charge density in molecules and solids using density functional theory
ArticleAbstract: A numerical method to analyze the topology of the electronic density regardless of how it was obtainPalabras claves:Autores:Rivero J., Rodríguez J.A., Yosslen R. ArayFuentes:scopus