Listar QFA_Articles por título
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Photoluminescent properties of ZrO2: Tm3+, Tb3+, Eu3+ powdersd-A combined experimental and theoretical study
Elsevier (2017-02)Rare-earth (RE) element-based materials for optical applications have received increasing attention owing to the emission properties of RE ions, which render these materials suitable for use in color displays, lasers, and ... -
Photolumiscent properties of nanorods and nanoplates Y2O3:Eu3+
Springer Verlag (2011)Nanorods and nanoplates of Y2O3:Eu3+ powders were synthesized through the thermal decomposition of the Y(OH)3 precursors using a microwave-hydrothermal method in a very short reaction time. These powders were analyzed by ...
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Piezoelectric Control of the Exciton Wave Function in Colloidal CdSe/CdS Nanocrystals
American Chemical Society (2016-05-25)Using multiband k·p calculations, we show that strain-engineered piezoelectricity is a powerful tool to modulate the electron−hole spatial separation in a wide class of wurtzite CdSe/CdS nanocrystals. The inherent ...
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Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
American Chemical Society (2008-01)Pyridyl-1,3,2-dithiazolyl PyDTA (1) has been synthesized and its electronic structure has been probed by cyclic voltammetry, electron paramagnetic resonance spectroscopy, and density functional theory calculations. The ... -
Polymorphs of ZnV2O6 Under Pressure: a First Principle Investigation
American Chemical Society (2019-01-11)This work presents first-principle calculations on the pressure-dependence of the stabilities, structures, and electronic properties of several polymorphs of ZnV2O6 under the pressure range 0-30 GPa. These properties are ...
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Polypropylene Modified with Ag-Based Semiconductors as a Potential Material against SARS-CoV-2 and Other Pathogens
American Chemical Society (2022-10-14)The worldwide outbreak of the coronavirus pandemic (COVID-19) and other emerging infections are difficult and sometimes impossible to treat, making them one of the major public health problems of our time. It is noteworthy ...
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Potentiated Electron Transference in a-Ag2WO4 Microcrystals with Ag Nanofilaments as Microbial Agent
American Chemical Society (2014-02)This study is a framework proposal for understanding the antimicrobacterial effect of both α-Ag2WO4 microcrystals (AWO) synthesized using a microwave hydrothermal (MH) method and α-Ag2WO4 microcrystals with Ag metallic ...
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Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design
American Chemical Society (2008)Improvement of the secondary catalytic activity of promiscuous enzymes can be guided by computational protein engineering. This methodology has been applied to isochorismate pyruvate lyase (IPL) that catalyzes isochorismate ...
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Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments
Royal Society of Chemistry (2014)A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline systems is discussed here. It considers the free energy minimization argument in order to provide the most likely dopant ...
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Prediction of inelastic light scattering spectra from electronic collective excitations in GaAs/AlGaAs core-multishell nanowires
American Physical Society (2015)We predict inelastic light scattering spectra from electron collective excitations in a coaxial quantum well embedded in a core-multishell GaAs/AlGaAs nanowire. The complex composition, the hexagonal cross section, and ...
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Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation.
© American Institute of Physics (2011-08)By combining experimental techniques such as x-ray diffraction, Fourier transform Raman, ultraviolet-visible, x-ray absorption near edge structure, extended x-ray absorption fine structure spectroscopy, and theoretical ...
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Present and future of metabolic and metabolomics studies focused on classical psychedelics in humans
Elsevier (2023-12-31)Psychedelics are classical hallucinogen drugs that induce a marked altered state of consciousness. In recent years, there has been renewed attention to the possible use of classical psychedelics for the treatment of certain ...
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Pressure-induced phase transitions in AgClO4
American Physical Society (2011-08-18)AgClO4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO4 to an orthorhombic ...
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Procedure for the Screening of Eggs and Egg Products to Detect Oxolonic Acid, Ciprofloxacin, Enrofloxacin, and Sarafloxacin Using Micellar Liquid Chromatography
MDPI (2019-11-15)A method based on micellar liquid chromatography was developed to determine oxolinic acid, ciprofloxacin, enrofloxacin, and sarafloxacin in eggs and egg products. The antimicrobial drugs were obtained in a micellar solution ...
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Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations
American Chemical Society (2011-08)We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), a monoesterase that also presents ...
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Proof-of-Concept Studies Directed toward the Formation of Metallic Ag Nanostructures from Ag3PO4 Induced by Electron Beam and Femtosecond Laser
Wiley (2019)In this work, for the first time, the instantaneous nucleation and growth processes of Ag nanoparticles on Ag3PO4 mediated by femtosecond laser pulses are reported and analyzed. The investigated samples are pure Ag3PO4sample, ...
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Protective Face Masks: Current Status and Future Trends
American Chemical Society (2021-12-08)Management of the COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has relied in part on the use of personal protective equipment (PPE). Face masks, as a representative example of ...
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Protein Isotope Effects in Dihydrofolate Reductase From Geobacillus stearothermophilus Show Entropic–Enthalpic Compensatory Effects on the Rate Constant
American Chemical Society (2014)Catalysis by dihydrofolate reductase from the moderately thermophilic bacterium Geobacillus stearothermophilus (BsDHFR) was investigated by isotope substitution of the enzyme. The enzyme kinetic isotope effect for hydride ...
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Proton transport catalysis in intramolecular rearrangements: A density functional theory study
Elsevier (2008)Experimental observations show that for the gas phase isomerization of protonated molecules, a third body can transport a proton from a high-energy site to a lower energy-site of the substrate, thereby catalyzing the ...
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Pure and Ni2O3-decorated CeO2 nanoparticles applied as CO gas sensor: Experimental and theoretical insights
Elsevier (2022-01-29)In the present work, the structural, morphological and electrical properties of CeO2 nanoparticles with spherical and rod-like morphologies and rods decorated with Ni2O3 were investigated. Morphological, structural and ...
