ArticleJournal of molecular modeling2025
Insights into the adsorption mechanisms of VOCs molecules on non-oxidized and oxidized SnO
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Advances in biomarkers of benzene exposure and toxicity: From mechanistic insights to occupational health applications (Review).Molecular medicine reports · 2026Review
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3 authors.
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Abstract
contextDesigning efficient sensitive materials for the detection of volatile organic compounds (VOCs) such as ethanol, acetone, and benzene is stringent owing to the significant environmental and health risks induced by these compounds, in addition to their role as biomarkers for chronic diseases and food quality. This study investigates the adsorption mechanisms of VOC molecules (ethanol, acetone, and benzene) on both non-oxidized and oxidized SnO
methodsThe calculations were performed using density functional theory (DFT), implemented in the Quantum ESPRESSO code. The Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional was employed, along with a plane-wave basis set and a cutoff energy of 65 Ry. A comprehensive analysis of various VOC gas interactions with SnO
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