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- W3088736296 endingPage "138033" @default.
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- W3088736296 abstract "We performed first-principle calculations based on density functional theory to investigate structural, electronic, optical, vibrational, and thermodynamic properties of the dopamine hydrochloride and Levodopa hydrochloride crystals. Our results showed a good agreement between the optimized structures and those determined previously by X-ray diffraction. The theoretical band gap of dopamine hydrochloride crystal was found to be indirect, whereas Levodopa hydrochloride showed a direct band gap. The calculated optical absorption of both crystalline structures occurs in the UV region, showing greater sensitivity to electromagnetic radiation with an energy of approximately 6 eV, and dielectric constant equal to 2.13 (2.15) for dopamine (Levodopa)." @default.
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- W3088736296 date "2020-12-01" @default.
- W3088736296 modified "2023-09-30" @default.
- W3088736296 title "Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations" @default.
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- W3088736296 doi "https://doi.org/10.1016/j.cplett.2020.138033" @default.
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