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Journal of Computational Methods in Sciences and Engineering(2)
Chemical Physics Letters(1)
Journal of Chemical Physics(1)
Journal of Molecular Structure(1)
Journal of Physical Chemistry A(1)
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: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 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 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:scopusIs the Hammett's constant free of steric effects?
ArticleAbstract: In this work, we have explored the validity of the hypotheses on which rest the Hammett's approach tPalabras claves:Autores:Almeida R., Luis RinconFuentes:googlescopusThe performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases
ArticleAbstract: In this work, we use electronic structure calculations, at the RHF and DFT/B3LYP level of theory, coPalabras claves:density functional theory, greenhouse gases, Radiative efficiencyAutores:Almeida R., Dávila K.L., Luis E. Seijas, Luis RinconFuentes:scopus