ArticleJournal of molecular modeling2020
Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- High-fidelity machine learning models for predicting antibacterial effects of cerium oxide nanoparticles across bacterial strains.Discover nano · 2026Article
- Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity.BMC chemistry · 2025Article
- Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.Journal of molecular modeling · 2024Article
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2 authors.
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Abstract
Both [5]-circulene and [7]-circulene can be selected to design the molecular tweezers theoretically using the DFT method. Leaning on the cyclic polymerization mechanism, we obtain four new tweezer compounds. Theoretical results offer that tweezer compound (I) is additionally stable than other compounds because it has better energies than other compounds. The values were as follows: - 2606.83372937 a.u. for the total energy, - 5.39820 eV for (E
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