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Non-Born-Oppenheimer nuclear and electronic densities for a three-particle Hooke-Coulomb model
ArticleAbstract: Non-Born-Oppenheimer, nBO, one-particle nuclear and electron densities for a Hooke-Coulomb model ofPalabras claves:Hooke-Coulomb model, Non-Born-Oppenheimer, One-particle densitiesAutores:Andrés S. Urbina, C. G. Rodríguez, Dennis Cazar Ramirez, Eduardo V. Ludeña, Fernando Javier TorresFuentes:scopusInsights on the aromaticity of imidazolylidene carbenes by means of DFT calculations
ArticleAbstract: The effect of sixteen substituents on the structure of imidazolylidene carbenes was studied using fiPalabras claves:Aromatic fluctuation index, Aromatic stabilization energy, Harmonic oscillator model of aromaticity, Imidazolylidene carbenes, Nuclear independent chemical shift, Singlet-triplet energy gapAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis RinconFuentes:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopus