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Basis set and correlation effects in configuration analysis of reactive systems
ArticleAbstract: A methodology for the configuration analysis of multi-configurational wave-functions of a closed-shePalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusHydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters
ArticleAbstract: A study was conducted, focusing on the cooperativity in hydrogen fluorine clusters and the role thatPalabras claves:Autores:Almeida R., Diez Y Riega H., García-Aldea D., Luis RinconFuentes:googlescopusInvestigating the stability of double head to tail dimers and ribbons in multicomponent crystals of cis-4-aminocyclohexanecarboxilic acid with water and oxalic acid
ArticleAbstract: The current contribution aims to investigate the stability of commonly occurring motifs present in cPalabras claves:Autores:Almeida R., Belandría L.N., Brunelli M., Delgado G.E., Edward E. Ávila, Fitch A.N., Luis E. Seijas, Miró A., Mora A.J.Fuentes:scopusStability of “no-pair ferromagnetic” lithium clusters
ArticleAbstract: High-spin lithium clusters, n+1Lin (n = 2−21), have been systematically studied by using density funPalabras claves:Autores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Liu S., Luis Rincon, Marcos BecerraFuentes:scopusThe σ delocalization in planar boron clusters
ArticleAbstract: The σ delocalization plays an important role in the stability of small boron clusters; therefore, itPalabras claves:Autores:Almeida R., Alvarellos J.E., García-Aldea D., Gonzalez C.A., Hasmy A., Luis RinconFuentes:googlescopusN-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:scopusNon-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: A crystallographic and a theoretical approach
ArticleAbstract: Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail thePalabras claves:amino acids, cocrystal, DFT-PBC calculations, electron localization functions, Hydrogen bonds, multicomponent crystals, noncovalent interactions, Supramolecular chemistryAutores:Almeida R., Belandría L.N., Delgado G.E., Luis E. Seijas, Lunar A., Mora A.J.Fuentes:scopusSemi-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:googlescopusOn the electron density localization in HF cyclic clusters
ArticleAbstract: In this work we study the electron density localization/delocalization in HF clusters. In order to dPalabras claves:Cooperative effects, DFT, HF clusters, Hydrogen bondAutores:Almeida R., Luis E. Seijas, Luis Rincon, Lunar A.Fuentes:scopusOn the energetic and geometric description of the interaction between the isonipecotic and 1,1-cylobutanedicarboxilic acids
Conference ObjectAbstract: Recently, multi component crystals composed of two or more molecules that form a unique crystallinePalabras claves:cocrystal, Hydrogen bond, supramolecular structureAutores:Almeida R., Belandría L.N., Luis E. Seijas, Rojas A.Fuentes:scopus