A5059020566- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Graphene research and applications
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Conducting polymers and applications
- TiO2 Photocatalysis and Solar Cells
- ZnO doping and properties
- Quantum Dots Synthesis And Properties
- Advanced Photocatalysis Techniques
- Carbon Nanotubes in Composites
- Hydrogen Storage and Materials
- Catalytic Processes in Materials Science
- Magnetic and transport properties of perovskites and related materials
- Nanoparticles: synthesis and applications
- Organic Electronics and Photovoltaics
- 2D Materials and Applications
- Physics of Superconductivity and Magnetism
- Catalysis and Hydrodesulfurization Studies
- Catalysts for Methane Reforming
- Boron and Carbon Nanomaterials Research
- Metal complexes synthesis and properties
- Crystallography and molecular interactions
- Molecular Junctions and Nanostructures
- Advanced Chemical Physics Studies
Universidad de la República
2016-2025
Centro Uruguayo de Imagenología Molecular
2014-2023
Rede de Química e Tecnologia
2015-2020
Universidad La República
2015-2020
Universidad de Montevideo
2017-2019
Abstract Sulfur doping of single‐walled carbon nanotubes and graphene is possible from a thermodynamic standpoint, according to DFT calculations. In the case graphene, doped sheet can be small‐band‐gap semiconductor, as revealed by plot band structure (see picture), or it have better metallic properties than pristine sheet, depending on level S doping. magnified image Herein, we investigate sulfur substitutional defects in (SWCNTs) using first‐principles The estimated formation energies for...
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons in presence stress by applying density functional theory within GGA-PBE (generalized gradient approximation-Perdew-Burke-Ernzerhof) approximation. The uniaxial is applied along periodic direction, allowing a unitary deformation range ± 0.02%. show linear response that while nonlinear dependence found for higher strain. most relevant results indicate Young's modulus considerable than...
We present an ab initio—DFT/GGA—study on the structural and electronic distortions of modified graphene by creation vacancies, inclusion boron atoms, coexistence both, means total energy band structure calculations. In case atoms vacancy, presents spin polarization only when B locate far from vacancy. Thus, a atom fills single divacancies, it suppresses charge density. particular, fill divacancy, new type rearrangement occurs, where stable BC4 unit is formed inducing important out-of-plane...
Schematic illustration of precursors and reaction products simulated MOCVD Trimethyl-Indium on graphene.
The trichalcogenides Sb2S3, Sb2Se3, Bi2S3, and Bi2Se3 share an orthorhombic crystal structure have recently been pointed out as promising materials for application in solar energy harvesting, such photovoltaic cells, because of their ultimate structural electronic/optical properties. In this work, using a first-principles theoretical approach, we investigated the origin electrical conduction bulk systems well band alignment different heterostructures composed these compounds. first part,...
Microorganisms offer an alternative green and scalable technology for the synthesis of value added products. Fungi secrete high quantities bioactive substances, which play dual-functional roles as both reducing stabilizing agents in colloidal metal nanoparticles such silver nanoparticles, display potent antimicrobial properties that can be harnessed a number industrial applications. The aim this work was production using extracellular cell free extracts Phanerochaete chrysosporium, to...
In this paper we report on the magnetic properties of pure bulk ferromagnetic graphite, obtained by a chemical route previously described. This graphite has been vapor reaction consisting controlled etching structure. By force microscopy have verified that its are related to topographic defects introduced in pristine material. Also, through magnetization measurements as function temperature and applied field. At low temperatures $(2\phantom{\rule{0.3em}{0ex}}\mathrm{K})$ saturation reaches...
Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2–B hydrogen titanate (H2Ti3O7) bulk. Optimum values were found each system, balancing geometric changes electronic properties, namely, = 4 eV anatase TiO2–B, 5 rutile titanate. Although the addition of this improves prediction with no significant structural changes, we that it would not be...
Chagas' disease (American Trypanosomiasis) is an ancient and endemic illness in Latin America caused by the protozoan parasite Trypanosoma cruzi. Although there urgent need for more efficient less toxic chemotherapeutics, no new drugs to treat this have entered clinic last decades. Searching metal-based prospective antichagasic drugs, work, multifunctional Re(I) tricarbonyl compounds bearing two different bioactive ligands were designed: a polypyridyl NN derivative of 1,10-phenanthroline...
Triamcinolone acetonide (TA) is a powerful anti-inflammatory drug used in the treatment of inflammatory ocular disorders; however, its poor aqueous solubility and anatomical barriers hinder optimal treatment. The aim this work was to obtain triamcinolone nanocrystals (TA-NC) improve corticosteroid therapy. Self-dispersible TA-NC were prepared by bead milling technique followed spray-drying, exhaustively characterized then evaluated vivo an model endotoxin-induced uveitis (EIU). presented...
Background/Objectives: The focus of this study was to prepare and characterize docetaxel (DCX)-loaded lipid/polymer hybrid nanoparticles (LPHNps) functionalized with the monoclonal antibody (mAb) Chi-Tn for a potential active targeting approach in lung cancer treatment. Methods: We synthesized DOTAP-PLGA loaded DCX them mAb through biotin–avidin approach. physicochemical characterization involved dynamic light scattering, transmission electron microscopy, Raman spectroscopy, atomic force...
Abstract Ab initio calculations were performed to investigate the effects of strain on structural, electronic, and vibrational properties Bi2Sr2CaCu2O8 (Bi-2212) compound. To accurately represent Bi-2212 ground state, a modulation correction was applied, generating distorted structure with lower symmetry that better represents incommensurate superstructure observed in this Phonon spectra electronic calculated under various levels c-axis strain, ranging from -2.0% +2.0%. For properties, minor...
Abstract Green hydrogen produced through water electrolysis offers a promising pathway to global decarbonization. Among various electrolyzers, alkaline (AWE) is the most established and commercially mature. To reduce cost of production from AWE, it crucial increase operational current density while maintaining or lowering voltage yield energy consumption. Such efforts are focused on reducing ohmic resistance at high densities implementation membranes. However, this work underlines that also...
Diseases caused by trypanosomatid parasites are among the most pressing neglected illnesses. Chagas disease, Trypanosoma cruzi, and visceral Leishmaniasis, Leishmania infantum, have a severe health impact...
A novel analytical method for zinc (Zn) determination in aqueous samples was developed and validated using magnetic solid-phase microextraction (MSPME) combined with element detection via energy-dispersive X-ray fluorescence (EDXRF). Zn extracted from Fe3O4 nanoparticles impregnated 1-(2-pyridylazo)-2-naphthol (PAN). Particle preparation involved two steps: synthesising magnetite(Fe3O4) particles impregnating them PAN. These were used to pre-concentrate separate before quantification. The...
We present an ab initio density functional theory study of the magnetic moments that arise in graphite by creating single carbon vacancies a three-dimensional (3D) network using full potential, all electron, spin polarized electronic structure calculations. In previous reports, appearance was explained two-dimensional graphene sheet just through existence itself [Carbon-Based Magnetism, edited F. Palacio and T. Makarova (Elsevier, Amsterdam, 2005); D. C. Mattis, Phys. Rev. B 71, 144424...
We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address local magnetic moments which develop at and show that they remain intact when a molecule is adsorbed such dangling carbon bonds are not fully saturated. However, lowest energy configuration does maintain found to be semiconducting. Our data can explain experimentally observed behavior under exposure an plasma.