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Artículo
Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
(Hindawi, 2017)
The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it affects the introduction of Cd2+ cations into Pb2+ sites for a perovskite with 25 at.% of is addressed. ...
Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered for the storage of high-level radioactive waste. If the fuel rods were dissolved by a water ...
Artículo
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
(Elsevier, 2017)
The aim of this work was to investigate the influence of the incorporation of substituents at the end of the hydrophobic tail on the binding of cationic surfactants to α-, β-, and -cyclodextrins. The equilibrium binding ...
Tesis Doctoral
Estudio de las interacciones de nanopartículas aniónicas de oro con ADN y sus monómeros constituyentes
(2017-09-28)
En la presente Tesis Doctoral se desarrolla un estudio exhaustivo de la agregación de nanopartículas de oro (AuNPs) provocada por la interacción con las distintas unidades monoméricas del ADN, así como el efecto protector ...
Artículo
Phytochemical Profile and Antibacterial Activity of Retama raetam and R. sphaerocarpa cladodes from Algeria
(SAGE Publications, 2017)
Retama raetam (RR) and R. sphaerocarpa (RS) are shrubs growing in Algeria desert areas, where are commonly used as healing remedies because of their antiseptic, antipyretic and anti-diarrheal properties. Phytochemical ...
Artículo
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
(American Chemical Society, 2017)
The essential role of oxygen in enabling heterogeneously catalyzed Glaser-Hay coupling of phenylacetylene on Ag(100) was elucidated by STM, laboratory and synchrotron photoemission, and DFT calculations. In the absence of ...
Artículo
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
(American Chemical Society, 2017)
We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior of a series of nitronyl nitroxide (NIT)-based Y(III) complexes, i.e., Y(hfac)3(NIT-R)2 with R = ...
Artículo
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)
Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ability for a sensitizer to harvest light photons and inject the excited electrons into a photoanode, ...
Tesis Doctoral
Estudio de electrodos modificados con películas de las bases del adn y nucleolípidos derivados mediante la combinación de métodos electroquímicos y espectroscópicos
(2017-07-18)
En esta tesis se han estudiado las adsorciones y co-adsorciones de las bases complementarias del ADN, así como las interacciones entre ellas, en las interfases organizadas de electrodos monocristalinos de oro o de películas ...