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• W2914559670 abstract "Density functional theory calculations were carried out to study nanomaterials obtained by the functionalization of biguanide derivatives (metformin, buformin) at the tube end cap of modified carboxylated carbon nanotubes. Reaction and solvation energies, nonlinear and electronic properties, and quantum molecular descriptors were investigated. Our results reveal that the syntheses of these nanomaterials are possible. The solvation energies show that their dissolution in water is thermodynamically favorable. These nanomaterials are soft and strongly reactive and electrophile. The results found for the static first-order hyperpolarizabilities and the energy gaps suggest that they can be exploited for nonlinear and electronic applications." @default.
• W2914559670 created "2019-02-21" @default.
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• W2914559670 date "2019-04-01" @default.
• W2914559670 modified "2023-09-29" @default.
• W2914559670 title "DFT studies of nanomaterials designed by the functionalization of modified carboxylated carbon nanotubes with biguanide derivatives for nanomedical, nonlinear and electronic applications" @default.
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• W2914559670 doi "https://doi.org/10.1016/j.cjph.2019.01.014" @default.
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