Mostrando 5 resultados de: 5
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Publisher
Journal of Computational Methods in Sciences and Engineering(2)
Journal of Molecular Structure(2)
International Journal of Quantum Chemistry(1)
Cooperative 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:scopusOn 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 structure of 2-piperidinic acid
Conference ObjectAbstract: In this paper we investigate, by means of ab initio (RHF) and density functional theory calculationsPalabras claves:2-Piperidinic acid, Ab initio calculation, Density functional theory calculations, Hydrogen bond, X-ray structureAutores:Almeida R., Bahsas A., Cuervo J., Delgado G.E., Luis Rincon, Mora A.J.Fuentes:googlescopusMany-body energy decomposition analysis of cooperativity in hydrogen fluoride clusters
ArticleAbstract: This article studies the cooperativity present in hydrogen fluoride clusters, (FH)n, by means of a mPalabras claves:Cooperative effects, Electronic delocalization, Hydrogen bond, Many-body expansion, NonadditivityAutores:Aldea D., Almeida R., Luis RinconFuentes:googlescopusThe role of H-bonding in the structure of the 4-piperidinecarboxylic acid monohydrate
Conference ObjectAbstract: In this work we have investigated the hydrogen bond scheme of 4-piperidinecarboxylic (isonipecotic)Palabras claves:Hydrogen bond, Piperidinecarboxylic acids, Semi-empirical calculations, X-ray structureAutores:Almeida R., Bahsas A., Cuervo J., Delgado G.E., Luis Rincon, Mora A.J., Ramírez B.Fuentes:googlescopus