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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 - ... -
Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design
Royal Society of Chemistry (2020)Carbasugars are structural mimics of naturally occurring carbohydrates that can interact with and inhibit enzymes involved in carbohydrate processing. In particular, carbasugars have attracted attention as inhibitors of ... -
Graphene Nanoplatelets: In Vivo and In Vitro Toxicity, Cell Proliferative Activity, and Cell Gene Expression
MDPI (2022-01-12)Multi-layer graphene (2–10 layers), also called graphene nanoplatelets (GNPs), is a carbonbased nanomaterial (CBN) type with excellent properties desirable for many biomedical applications. Despite the promising advantages ...