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Updated: Sep 17, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Effective Oxidation State Analysis for Solids
Gerard Comas-Vilà1, Leila Pujal1,2, Alberto Otero-de-la-Roza3
1Institut de Química Computacional i Catàlisi i Departament de Química of Computational Chemistry and Catalysis, Chemistry Department, University of Girona, Montilivi Campus, Girona, Catalonia 17003, Spain.
None:
We present the generalization of the effective oxidation state (EOS) method to assign oxidation states from wave function analysis to solid-state calculations. The scheme is realized in the framework of the Quantum Theory of Atoms in Molecules (QTAIM), and makes use of the atomic overlap matrices (AOM) of the atoms of the unit cell, expressed (whenever possible) in terms of maximally localized Wannier functions (MLWFs). The method is generally applicable to ionic solids or molecular crystals. The performance of the new method is assessed using a chemically diverse set of 40 solids, including simple metal oxides, perovskites, hydrides, and high-pressure systems with unusual bonding patterns.
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