Mostrando 3 resultados de: 3
Chemical Structures from the Analysis of Domain-Averaged Fermi Holes: Multiple Metal - Metal Bonding in Transition Metal Compounds
ArticleAbstract: The recently proposed approach based on the analysis of domain-averaged Fermi holes was applied to tPalabras claves:Chemical bond, Domain averaged Fermi holes, Metal-metal bondingAutores:Ponec R., Ramón Carbö-D̈orca, Yuzhakov G.Fuentes:scopusChemical bonds from the condition of minimal pair fluctuation: Correlated case
ArticleAbstract: A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical descriptioPalabras claves:Autores:Ponec R., Ramón Carbö-D̈orcaFuentes:scopusAromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
ArticleAbstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novelPalabras claves:Aromaticity, density function, Multicenter index, Polyacenes, Quantum SimilarityAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus