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A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code
ArticleAbstract: In the present paper, a review of our previously published results about the ab initio modeling on tPalabras claves:ab initio calculations, Hydrogen storage, ZeolitesAutores:Civalleri B., Fernando Javier Torres, Pisani C., Terentyev A., Ugliengo P.Fuentes:googlescopusA theoretical study of the conformational preference of alkyl-and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers
ArticleAbstract: We report a theoretical study of the structural and electronic properties of the rccc and rctt confoPalabras claves:conformational preference, DFT, Electrostatic potential, Macromolecules, PyrogallolAutores:César H. Zambrano, Dueno E.E., Fernando Javier Torres, Miguel Angel Méndez, Robert A. Cazar, Sebastián ManzanoFuentes:scopusAb initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers
ArticleAbstract: Structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) andPalabras claves:Ab initio, Branched isomers, DFT, PFOSAutores:Blowers P., Fernando Javier Torres, Sierra-Alvarez R., Valeria Ochoa-HerreraFuentes:googlescopusDopamine Adsorption on Rutile TiO<inf>2</inf>(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles
ArticleAbstract: The modification of the rutile TiO2(110) surface with dopamine represents the best example of the fuPalabras claves:Autores:Fernando Javier Torres, Joana Bustamante, Jorge Ontaneda, Noemi Cadmen, Richard RiveraFuentes:scopusHigher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusHydrogen release from solid state NaBH<inf>4</inf>
ArticleAbstract: The aim of this work is the study of the H2 release from the thermal decomposition reaction of sodiuPalabras claves:ab initio calculations, Calphad, NaBH 4, Sodium tetrahydroboride, Thermal decompositionAutores:Baricco M., Fernando Javier Torres, Palumbo M., Urgnani J.Fuentes:googlescopusOn the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems
ArticleAbstract: In this paper, two information-based functions are employed as a real space measure of the Fermi andPalabras claves:Coulomb hole, electron correlation, Electron localisation, Fermi hole, Kullback–Leibler divergenceAutores:Almeida R., Fernando Javier Torres, Fritsch A., Liu S., Luis Rincon, Marcos BecerraFuentes:googlescopusTheoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
ArticleAbstract: In the present work, C–F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICblPalabras claves:Cob[I]alamin, DFT, Halocarbons, Reductive dehalogenationAutores:Cortés-Arriagada D., Fernando Javier Torres, Jose R. Mora, Luis Rincon, Mereau R., Toro-Labbe A.Fuentes:googlescopusTheoretical calculations of the multistep reaction mechanism involved in asparagine pyrolysis supported by degree of rate control and thermodynamic control analyses
ArticleAbstract: A computational study on the mechanisms of reaction for the pyrolysis of asparagine is presented. APalabras claves:asparagine, biomass pyrolysis, pyrolysis, reaction mechanismAutores:Alcázar J.J., Cristian Cervantes, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Marquez E.A., Miguel Angel MéndezFuentes:googlescopusTheoretical 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