ArticleJournal of molecular modeling2024
Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed.
- Synthesis of a 3D chitosan/cellulose acetate hydrogel: comparative impact of drying techniques on morphology for sustainable wastewater treatment.Scientific reports · 2026Article
- Experimental and computational evaluation of ZIF-67 based nanoadsorbents for efficient removal of acid red 37 from wastewater.Scientific reports · 2026Article
- Molecular docking study and pharmacokinetic insights of rifampicin in pure and capsule dosage forms.Scientific reports · 2025Article
- Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity.BMC chemistry · 2025Article
- Insights into the pharmaceutical properties and in silico study of novel hydrazone derivatives.Scientific reports · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextA computational representation was used to model the doping and nanomodification of ZnO nanoparticles incorporated in Au/Fe nanocomposite. Au/Fe nanostructure was geometrically and discussed to investigate its electronic properties such electronic band structure and PDOS spectra. Moreover, the ZnO interacted with Au/Fe system was illustrated concerning the modified properties present on the surface of the nanocomposite as it may behave different attribution of band gap evaluated after ZnO modification included. Molecular dynamic simulation of the whole nano system was studied to predict the system stability concerning temperature and energy parameters during 100 ps simulation time. The most effective models under investigation were evaluated using adsorption annealing computations associated with the adsorption energy surface. A highly stable energetic adsorption system was anticipated by the periodic adsorption-annealing calculation.
methodsAu and Fe pure metals nanostructures were studied as a separate molecule with (0 0 1) plane surface for optimum energy minimization. Dmol
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Identifiers
38735975What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.