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Comparative study of the effect of the Hubbard coefficient U on the properties of TiO2 and ZnO
(Elsevier, 2021-06)
First-principles calculations combined with Hubbard U correction based on Density Functional Theory has been used to investigate the effect of its inclusion on electronic, structural, and optical properties and to reproduce ...
Triggering doxorubicin release from responsive hydrogel films by polyamine uptake
(Royal Society of Chemistry, 2020-07-14)
Polyamines such as putrescine, spermidine and spermine are required in many inter- and intra-cellular processes. There is, however, evidence of anomalously high concentrations of these polyamines around cancer cells. ...
Coupling K convection-diffusion and Laplace equations in an open-source CFD model for tertiary current distribution calculations
(Electrochemical Society, 2019-10)
A mathematical model to calculate tertiary current distributions in electrochemical reactors is presented taking into account the potential and concentration fields together with the hydrodynamics under laminar or turbulent ...
Melatonin-Loaded Nanocarriers: New Horizons for Therapeutic Applications
(Multidisciplinary Digital Publishing Institute, 2021-06)
The use of nanosized particles has emerged to facilitate selective applications in medicine. Drug-delivery systems represent novel opportunities to provide stricter, focused, and fine-tuned therapy, enhancing the therapeutic ...
Hydrogenated amorphous silicon characterization from steady state photoconductive measurements
(IOP Publishing, 2019-03)
We propose to use steady state measurements and a teaching-learning-based optimization (TLBO) algorithm to get the complete set of material transport parameters of disordered semiconductors, taking undoped hydrogenated ...
Nanocomposite films with silver nanoparticles synthesized in situ: Effect of corn starch content
(Elsevier, 2019-12)
The aim of this work was to analyze the effect of native corn starch content (1, 3 and 5% w/v) on the development of nanocomposite films with 143 ppm silver nanoparticles (AgNPs) synthesized in situ. The tested concentrations ...
A computational study (DFT, MP2, and GIAO-DFT) of substituent effects on protonation regioselectivity in β,β-disubstituted vinyldiazonium cations: Formation of highly delocalized carbenium/diazonium dications
(John Wiley & Sons Ltd, 2010-02)
Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...
A multi-region and open-source computational fluid dynamic tool for electrochemical systems with three-dimensional electrodes
(John Wiley & Sons Inc., 2021-10)
In this work, a solver, implemented in OpenFOAM, is developed to investigate the mechanisms of ion transport through activated or resistive three-dimensional (3D) electrodes, and also leakage currents in the case of a ...
Evaluation of the synergistic effects of a novel organic-inorganic nickel hybrid nanocomposite as electrocatalyst toward glucose oxidation
(Elsevier Science SA, 2020-04)
A novel organic-inorganic hybrid nanocomposite obtained by electro-copolymerization of multi-walled carbon nanotubes and [Ni-(Protoporphyrin IX)], and then decorated with nickel metal nanoparticles (NiPPIX/CNT/NiNp) has ...
SUPG and discontinuity-capturing methods for coupled fluid mechanics and electrochemical transport problems
(Springer, 2013-02)
Electrophoresis is the motion of charged particles relative to the surrounding liquid under the influence of an external electric field. This electrochemical transport process is used in many scientific and technological ...