Antibacterial, antifungal, antiviral, and photocatalytic activities of TiO2 nanoparticles, nanocomposites, and bio-nanocomposites: Recent advances and challenges
The applications of nanomaterials specifically metal and metal nanoparticles in various
medical and industrial fields have been due to their unique properties compared to bulk …
medical and industrial fields have been due to their unique properties compared to bulk …
Photocatalytic removal of parabens and halogenated products in wastewater: a review
TO Ajiboye, OA Oyewo, DC Onwudiwe - Environmental Chemistry Letters, 2021 - Springer
Personal care products such as soaps, tooth paste and shampoo often contain pollutants
such as parabens, which refer to the esters of parahydroxylbenzoic acid, and end up …
such as parabens, which refer to the esters of parahydroxylbenzoic acid, and end up …
Study of lead-free vacancy ordered double perovskites Cs2TeX6 (X= Cl, Br, I) for solar cells, and renewable energy
Herein, the electronic, optical, mechanical, and transport properties of a double perovskites
Cs 2 TeX 6 (X= Cl, Br, I) are explored with the focus on solar cell and thermoelectric …
Cs 2 TeX 6 (X= Cl, Br, I) are explored with the focus on solar cell and thermoelectric …
First principles insights on the structural, mechanical, dynamical, thermoelectric and thermodynamics properties of novel topological (ScSb) semi-metal
In the present report, we have a detailed investigation of the structural, electronic,
mechanical, thermoelectric thermodynamic responses of ScSb with external pressure to full …
mechanical, thermoelectric thermodynamic responses of ScSb with external pressure to full …
Effect of Mg content on electronic structure, optical and structural properties of amorphous ZnO nanoparticles: A DFTB study
In this work, we perform a theoretical analysis of structural, electronic, and optical properties
of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method. Our …
of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method. Our …
DFT, DFTB and TD-DFT theoretical investigations of π-conjugated molecules based on thieno [2, 3-b] indole for dye-sensitized solar cell applications
In this study, the electrochemical, photovoltaic and absorption properties of the new
designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-π …
designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-π …
A DFT study on stability and electronic structure of AlN nanotubes
Structural, energetic, electronic, reactivity and stability properties of armchair (3, 3),(4, 4),(5,
5),(6, 6),(7, 7),(8, 8),(9, 9) and (10, 10) aluminum nitride nanotubes (AlNNTs) with different …
5),(6, 6),(7, 7),(8, 8),(9, 9) and (10, 10) aluminum nitride nanotubes (AlNNTs) with different …
Rapidly predicting Kohn–Sham total energy using data-centric AI
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of
modern computational approaches to electronic structures, has provided significant …
modern computational approaches to electronic structures, has provided significant …
Quantum mechanics descriptors in a nano-QSAR model to predict metal oxide nanoparticles toxicity in human keratinous cells
EP Sifonte, FA Castro-Smirnov, AAS Jimenez… - Journal of Nanoparticle …, 2021 - Springer
The production of nanomaterials for biomedical research and applications increases
exponentially. Interestingly, there is an increase in the use of nanoparticles in …
exponentially. Interestingly, there is an increase in the use of nanoparticles in …
Various exchange-correlation effects on structural, electronic, and optical properties of brookite tio2
N Dharmale, S Chaudhury, JK Kar - ECS Journal of Solid State …, 2021 - iopscience.iop.org
This work investigates the consequences of various exchange correlations on brookite
titanium dioxide's (TiO 2) structural, electronic, and optical properties. For the first time …
titanium dioxide's (TiO 2) structural, electronic, and optical properties. For the first time …