Towards reliable and efficient modeling of [Cu2O2]2+-based compound electronic structures with the partially fixed reference space protocols-Reference-Cited by-同舟云学术

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Towards reliable and efficient modeling of [Cu₂O₂]²⁺-based compound electronic structures with the partially fixed reference space protocols

Published:2024 Issue:29 Volume:26 Page:19742-19754
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

de Moraes Matheus Morato F.¹^ORCID,Tecmer Paweł¹^ORCID

Affiliation:

1. Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland

Abstract

This work reports a computationally efficient approach for reliable modeling of complex electronic structures based on [Cu2O2]2+ moieties.

Funder

Narodowe Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01309C

Reference63 articles.

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2. W. H.Armstrong , Metal Clusters in Proteins , ACS Publications , 1988 , pp. 1–27

3. Copper monooxygenase reactivity: Do consensus mechanisms accurately reflect experimental observations?

4. Spectroscopic and Electronic Structural Studies of the Cu(III)2 Bis-μ-oxo Core and Its Relation to the Side-On Peroxo-Bridged Dimer

5. Structure and Spectroscopy of Copper−Dioxygen Complexes

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