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International Journal of Quantum Chemistry(1)
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Chemical 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:scopusGeometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
ArticleAbstract: This paper reports new theoretical evidence that supports previous proposals concerning the similariPalabras claves:Molecular similarity, Multicenter bonding, Pericyclic reactions, Transition statesAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orca, Tantillo D., Van Damme S.Fuentes:scopusQuantum chemistry, Sobolev spaces and SCF
ArticleAbstract: Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces arePalabras claves:Extended wavefunctions, Generalised secular equations, Kinetic energy, LCAO-MO theory, Quantum chemistry, SCF theory, Schrödinger equation, Sobolev spaces, Sobolev transformationAutores:Amat L., Bach A., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusMolecular basis of linear free energy relationships. The nature of inductive effect in aliphatic series
ArticleAbstract: The nature of inductive substituent effect on the acidity of aliphatic carboxylic acids was analyzedPalabras claves:Autores:Gironés X., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus