Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface

[Image: see text] The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a challenge in terms of both cost and accuracy, and quantum-embedding methods are promising, especially for...

Descripción completa

Detalles Bibliográficos
Autores principales: Mitra, Abhishek, Hermes, Matthew R., Cho, Minsik, Agarawal, Valay, Gagliardi, Laura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393885/
https://www.ncbi.nlm.nih.gov/pubmed/35939641
http://dx.doi.org/10.1021/acs.jpclett.2c01915

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393885/
https://www.ncbi.nlm.nih.gov/pubmed/35939641
http://dx.doi.org/10.1021/acs.jpclett.2c01915

Ejemplares similares