Toward a Consistent Prediction of Defect Chemistry in CeO(2)

[Image: see text] Polarizable shell-model potentials are widely used for atomic-scale modeling of charged defects in solids using the Mott–Littleton approach and hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) embedded-cluster techniques. However, at the pure MM level of theory, the calculate...

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Detalles Bibliográficos
Autores principales: Zhang, Xingfan, Zhu, Lei, Hou, Qing, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A., Sokol, Alexey A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835833/
https://www.ncbi.nlm.nih.gov/pubmed/36644213
http://dx.doi.org/10.1021/acs.chemmater.2c03019

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835833/
https://www.ncbi.nlm.nih.gov/pubmed/36644213
http://dx.doi.org/10.1021/acs.chemmater.2c03019

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