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Journal of Computational Methods in Sciences and Engineering(4)
Journal of Physical Chemistry A(2)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)
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Química física(9)
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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: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:scopusHydrogen 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: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:scopusOn the geometric and magnetic properties of the monomer, dimer and trimer of NiFe<inf>2</inf>O<inf>4</inf>
ArticleAbstract: In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnPalabras claves:conglomerates, DFT, DOS, ferrite, magnetic properties, spin densityAutores:Almeida R., Contreras P., José Luis Burgos, Luis E. SeijasFuentes:scopusOn the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
ArticleAbstract: The intermolecular association of twelve combinations of six different Lewis acids and Lewis bases (Palabras claves:Classical Lewis adducts, Electronic effects, Frustrated Lewis pairs, Steric effectsAutores:Almeida R., Carlos Espinosa-Gavilanes, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Marcos Becerra, Misael Real-EnriquezFuentes:scopusOn the topology of the electron charge density at the bond critical point of the electron-pair bond
ArticleAbstract: Using the classical valence bond description of the electron-pair bond, as a resonance between a covPalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusPerturbational crystal orbital theory in matrix form
ArticleAbstract: In this paper a formalism, called perturbational crystal orbital theory, is proposed and examined. TPalabras claves:Crystal orbital, Electronegative perturbation, Geometrical perturbation, Perturbational molecular orbital theory, Tight-binding approximationAutores:Alarcon L., Almeida R., Luis Rincon, Quintanilla O.Fuentes:googlescopus