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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Bibliografiske detaljer

Principais autores:	Christina Eleftheria Tzeliou, Konstantinos P. Zois, Demeter Tzeli
Format:	Artigo
Sprog:	Inglês
Udgivet:	MDPI AG 2026-04-01
Serier:	Inorganics
Fag:	metallocene metallocenium iron cobalt nickel open shell systems
Online adgang:	https://www.mdpi.com/2304-6740/14/5/126
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