Mostrando 10 resultados de: 42
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Journal of Computational Methods in Sciences and Engineering(7)
Chemical Physics Letters(3)
Journal of Chemical Physics(3)
Journal of Molecular Structure(3)
Journal of Molecular Structure: THEOCHEM(3)
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Química física(22)
Química orgánica(16)
Química inorgánica(15)
Química analítica(7)
Física(6)
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:googlescopusAn analysis of the topology of the electron charge density and the reactant-product electronic structure variation along the intrinsic reaction coordinate
ArticleAbstract: In this work the topology of the electron charge density and the variations in the reactant and prodPalabras claves:ab initio calculations, DFT calculation, Intrinsic reaction coordinate, Ionic S 2 reaction N, Menschutkin reactionAutores:Almeida R., Luis RinconFuentes:googlescopusAn analysis of two local measures of the electronic localization: A comparison with the ELF and the exchange-correlation density results
ArticleAbstract: In this work we have explored the performance of two functions, recently proposed by Ayers [J. Chem.Palabras claves:Autores:Almeida R., Alvarellos J.E., Luis RinconFuentes:googlescopusA 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:googlescopusCooperative efects on the formation of 4-methyloxycarbonyl-2-azetidinone clusters
Conference ObjectAbstract: In this paper we study the manifestations of cooperative effects in the formation of clusters4-methyPalabras claves:Cooperative effects, Hydrogen bond, supramolecular structureAutores:Almeida R., Delgado G.E., Luis E. Seijas, Luis Rincon, Mora And A.Fuentes:scopusCooperative 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:scopusCrystal Structure Analysis and Topological Study of Non-covalent Interactions in 2,2-Biimidazole:Salicylic Acid 2:1 Co-crystal
ArticleAbstract: Abstract: The 1:2 ratio salicylic acid/biimidazole co-crystal is studied in this work. I This compouPalabras claves:Crystal structure, DFT calculations, Hydrogen bonds, NCI analysisAutores:Almeida R., Atencio R., Bruno-Colmenarez J., Luis E. Seijas, Luis Rincon, Quintero M.Fuentes:scopusCrystal 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:scopusExploring the Non-Covalent Bonding in Water Clusters
ArticleAbstract: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve differentPalabras claves:Hydrogen bonds, non-covalent interactions, QTAIM, source functionAutores:Alí-Torres J., Almeida R., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis RinconFuentes:googlescopus