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Computational and Theoretical Chemistry(2)
International Journal of Quantum Chemistry(2)
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Journal of Physical Chemistry C(2)
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Química física(13)
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A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusA kinetic model for the equilibrium dynamics of absorption and scattering processes in four-wave mixing spectroscopy
ArticleAbstract: We construct a kinetic model, analogous to a simple chemical reaction, to describe the spatial propaPalabras claves:Autores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Mujica V.Fuentes:scopusA review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
ReviewAbstract: Recent advances on the use of the information content of the pair density to understand bonding andPalabras claves:electron localization, Kullback-Leibler divergence, pair density, Reaction forceAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Miguel Angel MéndezFuentes:scopusAb initio simulation of the IR spectra of pyrope, grossular, and andradite
ArticleAbstract: IR spectra of pyrope Mg3Al2Si3O 12, grossular Ca3Al2Si3O 12 and andradite Ca3Fe2Si3O 12 garnets werePalabras claves:Ab initio, Dynamical matrix, Gaussian basis sets, Periodic calculations, Vibrational spectrumAutores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Valenzano L., Zicovich-Wilson C.M.Fuentes:googlescopusAn ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage
ArticleAbstract: A theoretical B3LYP study, adopting a polarized double-ζ quality Gaussian basis set, was performed tPalabras claves:Autores:Civalleri B., Fernando Javier Torres, Pisani C., Ugliengo P.Fuentes:googlescopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusNon-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: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:scopusIn search of an efficient complexing agent for oxalates and phosphates: A quantum chemical study
ArticleAbstract: Limiting gastrointestinal oxalate absorption is a promising approach to reduce urinary oxalate excrePalabras claves:complexation, DFT, Nephrology, Oxalates, PhosphatesAutores:Bazin D., Daudon M., David C.E., Fernando Javier Torres, Letavernier E., Pozdzik A., Tielens F., Van de Perre E., Vekeman J., Wissing K.M.Fuentes:googlescopusInsights 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:scopus