Cargando…
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits
[Image: see text] Pseudotetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional theory for computing singlet...
Autores principales: | , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9516709/ https://www.ncbi.nlm.nih.gov/pubmed/36186551 http://dx.doi.org/10.1021/jacsau.2c00306 |