A5006403757- Advanced Chemical Physics Studies
- Advanced oxidation water treatment
- Hydrogen Storage and Materials
- Inorganic Chemistry and Materials
- Synthesis and Properties of Aromatic Compounds
- Advanced Photocatalysis Techniques
- Ammonia Synthesis and Nitrogen Reduction
- Organometallic Complex Synthesis and Catalysis
- Aluminum Alloys Composites Properties
- Magnetism in coordination complexes
- Pharmaceutical and Antibiotic Environmental Impacts
- High Entropy Alloys Studies
- Photonic and Optical Devices
- Inorganic Fluorides and Related Compounds
- Electrochemical Analysis and Applications
- Synthesis and characterization of novel inorganic/organometallic compounds
- Glass properties and applications
- Machine Learning in Materials Science
- Environmental remediation with nanomaterials
- Advanced materials and composites
- Metal and Thin Film Mechanics
- Neural Networks and Reservoir Computing
- Lanthanide and Transition Metal Complexes
- Catalytic Processes in Materials Science
- Fullerene Chemistry and Applications
Universidad Católica Luis Amigó
2014-2024
IMEC
2023-2024
Municipality of Medellín
2017-2019
RINA Consulting - Centro Sviluppo Materiali S.p.A. (Italy)
2010-2015
Universidad Andrés Bello
2010-2013
Universidad de Antioquia
2010
University of Trieste
2010
The most stable forms of E(5)Li(7)(+) (E = Ge, Sn, and Pb) have been explored by means a stochastic search their potential-energy surfaces using the gradient embedded genetic algorithm (GEGA). preferred isomer Ge(5)Li(7)(+) ion is slightly distorted analogue D(5h) three-dimensional seven-pointed starlike structure adopted lighter C(5)Li(7)(+) Si(5)Li(7)(+) clusters. In contrast, structures for Sn(5)Li(7)(+) Pb(5)Li(7)(+) are quite different. By starting from arrangement, corresponding...
A new approach to stabilize compounds containing a planar tetracoordinate carbon (ptC), embedded in aromatic hydrocarbons, is presented herein.
The electronic and structural details for the acetylene selective catalytic activation by one of few small gold clusters whose experimental gas-phase initial geometry in neutral charge state is known, heptamer, are investigated. Doing an exhaustive search acetylene–gold heptamer ZORA scalar relativistic PW91/TZ2P configurational space, we determine main, secondary, also unimportant structures relative to activation. We found that leading mechanism consists tendency disappearance π bonds at...
In this study, we evaluated the importance of relativistic effects on optical and magnetic properties cerocene thorocene its corresponding anions. The optimized molecular structures show D(8h) symmetry for all systems, in good agreement with experimental data. Atomic charges were analyzed using different approaches (Mulliken, AIM, multipole, NBO), results suggest that net charge thorium is greater than cerium atom; however, none methodologies able to predict expected Ce(III) Th(IV) atoms....
Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.
Abstract The degradation of the pesticide carbofuran (CBF) using solar photo-Fenton treatment, at both laboratory and pilot scale, was evaluated. At in a suntest reactor, Fe2+ concentration H2O2 were evaluated optimized surface response methodology Pareto diagram. Under optimal conditions experiments performed to evaluate evolution substrate removal, oxidation, subsequent mineralization, toxicity formation chloride ions during treatment. analysis five CBF by-products as well several control...
The effect of the coordination a Ni(II) ion on electronic and magnetic properties ligand salophen were experimentally theoretically evaluated. complex [Ni(salophen)] was synthesized characterized through FTIR an elemental analysis. Spectral data obtained using DMSO as solvent showed that absorption profile significantly disturbed after metal atom. In addition to redshift bands, mainly composed by π → π∗ transitions, additional bands around 470 nm observed, resulting in partial...
A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) two component methods the ZORA Hamiltonian was carried out. We employed PW91 functional in conjunction all-electron TZ2P basis set. This paper offers a detailed analysis SO effects on cluster geometries, LUMO–HOMO gap, charge distribution, relative energies for each method. In general, led to an energetic rearrangement species, changes geometries structural preferences, identity...
Stochastic explorations of the structural possibilities neutral WC6 clusters in several spin states lead to very rich and complex potential energy surfaces, with geometries quite different from those pure carbon at PBE0/def2-TZVP level. The global minimum is predicted be a triplet-state semicyclic C6 conformation having every direct coordination W atom. Interaction energies are comparable C7 clusters, revealing strong W-C bonding. Our results suggest that C-C interactions should considered...
Understanding the nature of interaction between mercury(II) ions, Hg2+, and water molecules is crucial to describe stability chemical behavior structures formed during solvation, as well conditions that favor Hg2+ coordination or inducing hydrolysis. In our study, we explored exhaustively potential energy surface with up six molecules. We analyzed electronic Gibbs free energies, binding, nuclear magnetic resonance parameters. used zeroth-order regular approximation Hamiltonian, including...
The nature of the intermetallic bond in a series complexes type [Cp2-TM-M-Cp2] (where TM = Re and M Y, La, Lu, Yb, Ac; also Os Th; Cp cyclopentadienyl ligand) have been studied by relativistic two-component density functional theory (DFT) calculations. results obtained this work show that interaction between transition metal lanthanide atoms is mainly ionic all cases, while for case actinide becomes significantly more covalent. effective direction electron transfer Re→Ac or Os→Th centers...
Titanium-metal-matrix composites (Ti-MMC) are materials with very large specific resistance and potential operative temperature up to 800° C. At present these produced by Hot Isostatic Pressing (HIP), a reliable but expensive manufacturing method. To cut production costs, Centro Sviluppo Materiali SpA (CSM) has developed patented an experimental plant for co-rolling at high sheets of titanium alloy silicon carbide monofilaments fabrics. The Roll Diffusion Bonding (RDB) pilot permits...
Sulfonamide-class antibiotics are recognized as water pollutants, which have negative environmental impacts. A strategy to deal with sulfonamides is throughout the application of oxidation processes. This work presents treatment sulfacetamide (SAM) antibiotic by electrochemical oxidation, UV-C/H2O2 and photo-Fenton process. It was established main degradation routes during each process action. DFT computational analysis for SAM structure done mass spectra primary transformation products were...
Abstract One of the most serious candidates for safe storage high hydrogen densities is ammonia borane, AB. Likewise, one versatile catalysts known gold in form atomic clusters. Taking these elements into account, this work a density functional theory ‐based study about initial activation, detachment, and diffusion borane on tetramer, as catalyst model, developed. It was found that total process exergonic occurs with very low energy barriers. The has detachment barrier lower than uncatalyzed...
Stellite coatings were applied to AISI 304 austenitic steel by oxyacetylene torch, TIGand laser techniques and the morphologies of resulting deposits compared. deposition was found give smaller more uniform dendrite spacing fewer,smaller interdendritic carbides than other techniques. These microstructural differences are thought result from higher cooling rate obtained with lasers (500—5000 K/scompared < 10 K/s).
From a fundamental and technological perspective energy transfer up-conversion in luminescent solids is very important phenomenon that requires different viewpoints for understanding modeling. The efficiency of this process increases the presence migration. In work model to study migration effects on doped solid time-dependent luminescence proposed. takes advantage Förster-like method calculate relevant quantity averages microscopic–macroscopic methodology solve mixed schemes. Along with...