Mostrando 10 resultados de: 12
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Journal of Computational Methods in Sciences and Engineering(2)
Revista Mexicana de Fisica(2)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)
Chemical Physics Letters(1)
Crystal Growth and Design(1)
A numerical calculation of the electronic specific heat for the compound Sr<inf>2</inf>RuO<inf>4</inf> below its superconducting transition temperature
ArticleAbstract: In this work, a numerical study of the superconducting specific heat of the unconventional multibandPalabras claves:Electronic specific heat, Gap structure, Line nodes, Point nodes, Superconducting density of states, Unconventional superconductorsAutores:Almeida R., Contreras P., José Luis Burgos, Ochoa E., Uzcategui D.Fuentes:scopusA topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusCrystal structure of 2-thiohydantoin-L-isoleucine synthesized under solvent-free conditions
ArticleAbstract: The title compound with systematic name: (S)-5-secbutyl-2-thiohydantoin, is synthesized through a soPalabras claves:Crystal structure, Hydrogen bonds, ThiohydantoinAutores:Almeida R., Delgado G.E., Gonzalez T., Luis E. Seijas, Mora A.J.Fuentes:scopusEnergetic and molecular structural properties of small gold clusters
Conference ObjectAbstract: A systematic study of the structural and energetic properties of gold clusters, ranging from monomerPalabras claves:density functional theory, Electron Core potential, Gold clusters, structural propertiesAutores:Almeida R., Luis Rincon, Sierralta N.Fuentes: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:scopusOn the charge carrier localization in zigzag carbon nanotube junctions
ArticleAbstract: In this work, we propose a novel photovoltaic device constructed from the junction of two carbon nanPalabras claves:Autores:Almeida R., Gonzalez C.A., 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 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:scopusInvestigating 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:scopus