Has experience in computational modeling applied to Electrochemistry, with emphasis on investigating the electronic structure and reactivity of molecular systems using Density Functional Theory (DFT). Specifically contributed to the study of the #946;-cyclodextrin/ferrocene complex through calculations of ionization potentials, frontier molecular orbitals (HOMOLUMO), Fukui indices, and potential energy surfaces, aiming to elucidate molecular confinement effects and electronic stabilization mechanisms in hostguest systems. (Source: Lattes Curriculum)
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This project primarily aims to explore the electronic and structural properties of ²-cyclodextrin and its interaction with Ferrocene, with potential applications in nanotechnological devices. The initial focus will be on comprehending the fundamental principles of electronic structure calculations. The approach employed to investigate this system involves the application of computational …
| 1 / 1 | Completed scholarships in Brazil |
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