{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10(34)"],"submitter":["Nguyen-Thi NY"],"pubmed_abstract":["Computational approaches within the framework of density functional theory (DFT) are used to probe the effects of gold nanoparticles (AuNPs) on the antioxidant potency of gallic acid (H<sub>4</sub>GA), which is a prototypical polyphenolic acid. Four small gold clusters, Au <sub><i>n</i></sub> with <i>n</i> = 2, 3, 6, and 11, are employed as simple models to simulate the surface of AuNPs. The antioxidant capacity is evaluated through the ability to donate a hydrogen atom and to transfer an electron, which are characterized by the bond dissociation enthalpy (BDE) and ionization energy (IE) of the antioxidant, respectively. The reactions of both H<sub>4</sub>GA and its anionic conjugate H<sub>3</sub>GA<sup>-</sup> toward the hydroperoxyl radical (HOO<sup>•</sup>) are examined following the fo"],"journal":["ACS omega"],"pagination":["38640-38652"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12409556"],"repository":["biostudies-literature"],"pubmed_title":["Effects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model."],"pmcid":["PMC12409556"],"pubmed_authors":["Nguyen-Thi NY","Nhat PV","Nguyen MT","Thao TTN","Thao PTB"],"additional_accession":[]},"is_claimable":false,"name":"Effects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model.","description":"Computational approaches within the framework of density functional theory (DFT) are used to probe the effects of gold nanoparticles (AuNPs) on the antioxidant potency of gallic acid (H<sub>4</sub>GA), which is a prototypical polyphenolic acid. Four small gold clusters, Au <sub><i>n</i></sub> with <i>n</i> = 2, 3, 6, and 11, are employed as simple models to simulate the surface of AuNPs. The antioxidant capacity is evaluated through the ability to donate a hydrogen atom and to transfer an electron, which are characterized by the bond dissociation enthalpy (BDE) and ionization energy (IE) of the antioxidant, respectively. The reactions of both H<sub>4</sub>GA and its anionic conjugate H<sub>3</sub>GA<sup>-</sup> toward the hydroperoxyl radical (HOO<sup>•</sup>) are examined following the fo","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-06-02T05:22:23.56Z","creation":"2026-04-14T03:13:51.23Z"},"accession":"S-EPMC12409556","cross_references":{"pubmed":["40918331"],"doi":["10.1021/acsomega.5c03489"]}}