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Article(5)
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Journal of Computational Methods in Sciences and Engineering(1)
Journal of Molecular Structure(1)
Journal of Molecular Structure: THEOCHEM(1)
Journal of Physical Organic Chemistry(1)
Molecular Physics(1)
Cooperative effects on the formation of supramolecular synthons of thiohydantoin derivatives
ArticleAbstract: In this paper we study the manifestations of cooperative effects in the formation of supramolecularPalabras claves:Cooperative effects, Hydrogen bond, supramolecular synthonsAutores:Almeida R., Delgado G.E., Luis E. Seijas, Mora A.J.Fuentes:scopusN-acetyl-5-isopropyl-2-tioxoimidazolidin-4-one: Synthesis, spectroscopic characterization, crystal structure, DFT calculations, Hirshfeld surface analysis and energy framework study
ArticleAbstract: Studies based on the role of non-covalent interactions in supramolecular structure of materials withPalabras claves:DFT calculations, Energy framework, Hirshfeld surface analysis, Hydrogen bonding patterns, Thiohydantoin, X-ray crystal structureAutores:Almeida R., Azotla-Cruz L., Brito I., Cárdenas A., Chacón C., Cisterna J., Delgado G.E., Luis E. Seijas, Mora A.J.Fuentes:scopusOn the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds
ArticleAbstract: In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, heteroPalabras claves:Aromaticity, Density functional calculations, Electron localization function, Nuclear independent chemical shiftAutores:Almeida R., Fernández A., Luis RinconFuentes:googlescopusOn the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems
ArticleAbstract: In this paper, two information-based functions are employed as a real space measure of the Fermi andPalabras claves:Coulomb hole, electron correlation, Electron localisation, Fermi hole, Kullback–Leibler divergenceAutores:Almeida R., Fernando Javier Torres, Fritsch A., Liu S., Luis Rincon, Marcos BecerraFuentes:googlescopusSemi-empirical studies of substituent effects on the ionization of bicyclooctane carboxylic acids and quinuclidines
ArticleAbstract: Semiempirical AM1 calculations were performed for a representative series of 4-substituted bicycloocPalabras claves:Bicyclooctane carboxylic acids, Field effects, Inductive effects, Quinuclidines, Substituent effectsAutores:Almeida R., Dies y Riega H., Luis RinconFuentes:googlescopus