Computational Investigation of Ionization Energies and Absorption Spectra of Metallocenes: Effect of the Metal Center on Electronic Properties
Since the synthesis of ferrocene in 1951, metallocenes have attracted attention, making the accurate prediction of their electronic structure and ionization energy crucial for understanding their photophysical and electrochemical behavior in materials and in biological systems. Here, we combined Den...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2026-04-01
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| Colecção: | Inorganics |
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| Acesso em linha: | https://www.mdpi.com/2304-6740/14/5/126 |
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