Visualitzant QFA_Articles per títol
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Fast methodology for the reliable determination of nonylphenol in water samples by minimal labeling isotope dilution mass spectrometry
Elsevier (2013-08)In this work we have developed and validated an accurate and fast methodology for the determination of 4-nonylphenol (technical mixture) in complex matrix water samples by UHPLC–ESI-MS/MS. The procedure is based on isotope ... -
Fingerprints of Short-Range and Long-Range Structure in BaZr1−xHfxO3 Solid Solutions: An Experimental and Theoretical Study
Royal Society of Chemistry (2015)A microwave-assisted hydrothermal method was applied to synthesize BaZr1xHfxO3, (BZHO) solid solutions at a low temperature, 140 1C, and relatively short times, 160 min. The detailed features of the crystal structure, ... -
First heteroleptic Mo3S7 clusters containing non-innocent phenanthroline ligands
SP MAIK Nauka/Interperiodica (2012-03)Reaction of the thiobromide [Mo3S7Br6]2− cluster anion with 5,6-dimethyl-1,10-phenanthroline (Me2Phen) in solution leads to the substitution of two bromide ligands and the subsequent formation of a new mixed-ligand neutral ... -
First nation-wide estimation of tobacco consumption in Spain using wastewater-based epidemiology
Elsevier (2020-11-01)Wastewater-based epidemiology (WBE) has become a very useful tool to monitor a population’s drug consumption or exposure to environmental and food contaminants. In this work, WBE has been applied to estimate tobacco ... -
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
AIP Publishing (2019-12-17)Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ... -
First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones
ACS Publications (2015-05-12)Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing ... -
First-in-class Small Molecule Inhibitors of ICOS/ICOSL interaction as a novel class of immunomodulators
Royal Society of Chemistry (2023-08-01)The interaction of the inducible co-stimulator (ICOS) with its ligand (ICOSL) plays key roles in T-cell differentiation and activation of T-cell to B-cell functions. ICOS/ICOSL pathway is a validated target for T-cell ... -
First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4
American Chemical Society (2014-01)We have performed a systematic first-principles investigation by using the density functional formalism with the nonlocal B3LYP approximation to calculate structural and electronic properties as well as phase transitions ... -
First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions
American Chemical Society (2017-11)In this paper, we present a comprehensive theoretical study, based on density-functional theory calculations, and which focuses on the structural and electronic properties of silver vanadium oxide (AgVO3) in the monoclinic ... -
Fluorine Treatment of TiO2 for Enhancing Quantum Dot Sensitized Solar Cell Performance
ACS (2011-06)Surface treatments of TiO2 nanostructure in semiconductor quantum dot sensitized solar cells (QDSCs) aimed to increase the photovoltaic conversion efficiencies of the solar cells are analyzed. A fluorine treatment, with ... -
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
American Chemical Society (2014-02)The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron ... -
Formation of Ag Nanoparticles on β‑Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study
American Chemical Society (2016)In the present work, a combined theoretical and experimental study was performed on the structure, optical properties, and growth of Ag nanoparticles in metastable β- Ag2WO4 microcrystals. This material was synthesized ... -
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations
Wiley (2017-12)The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag2WO4 ... -
Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation
MDPI (2022-06-01)Laser irradiation of materials induces changes in their structure and functional properties. In this work, lattice heating and electronic excitation on silver bromide (AgBr), provoked by femtosecond laser irradiation, ... -
From Complex Inorganic Oxides to Ag–Bi Nanoalloy: Synthesis by Femtosecond Laser Irradiation
American Chemical Society (2018-08-24)Bimetallic nanoalloys with a wide variety of structures and compositions have been fabricated through many diverse techniques. Generally, various steps and chemicals are involved in their fabrication. In this study, the ... -
From quantum dots to quantum wires: electronic structure of semiconductor nanorods
American Physical Society (2009)The transition bridge between zero-dimensional quantum dots and one-dimensional quantum wires is explored theoretically by means of the construction of the addition energy spectra of nanorods with different lengths. Spin ... -
Gas chromatography-mass spectrometry based untargeted volatolomics for smoked seafood classification
Elsevier (2020-11)With the increase of the demand of low flavouring smoked seafood products, there is a need of methodologies able to distinguish between different seafood treatments, as not all of them are allowed in all markers. Following ... -
GC-MS/MS multi-residue method for the determination of organochlorine pesticides, polychlorinated biphenyls and polybrominated diphenyl ethers in human breast tissues
Wiley (2009)In this work, a multiresidue method for the quantification and confirmation of around 30 organohalogenated compounds in human breast tissue samples has been developed. Analytes tested included organochlorine (OC) (pesticides ... -
General and selective iron-catalyzed transfer hydrogenation of nitroarenes without base
American Chemical Society (2011-08)The first well-defined iron-based catalyst system for the reduction of nitroarenes to anilines has been developed applying formic acid as reducing agent. A broad range of substrates including other reducible functional ... -
Generalized method of image dyons for quasi-two dimensional slabs with ordinary - topological insulator interfaces
Elsevier (2023-06-16)Electrostatic charges near the interface between topological (TI) and ordinary (OI) insulators induce magnetic fields in the medium that can be described through the so-called method of image dyons (electric charge - ...