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• W2903229026 abstract "The influence of changing Ag concentration in a Ag-TiO2 nanocomposite system was investigated with molecular dynamics (MD) simulations for both a fixed as well as varying number of the surfactant MO adsorbed onto the nanocomposite. Density functional theory (DFT) simulations were performed to investigate the conditions for charge transfer from the MO surfactant via the highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO) as well as the electrostatic potentials. It is observed in this study that the bonding mode of the surfactant contributes greatly to the observed Raman scattering enhancement." @default.
• W2903229026 created "2018-12-11" @default.
• W2903229026 creator A5078156340 @default.
• W2903229026 creator A5079960054 @default.
• W2903229026 date "2019-03-01" @default.
• W2903229026 modified "2023-09-23" @default.
• W2903229026 title "Surface enhanced Raman scattering with methyl-orange on Ag-TiO2 nanocomposites: A computational investigation" @default.
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• W2903229026 doi "https://doi.org/10.1016/j.jmgm.2018.11.011" @default.
• W2903229026 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30557821" @default.
• W2903229026 hasPublicationYear "2019" @default.
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