Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic–inorganic interfaces

The computational prediction of the structure and stability of hybrid organic–inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an important role in their rational design. However, the rich diver...

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Detalles Bibliográficos
Autores principales: Westermayr, Julia, Chaudhuri, Shayantan, Jeindl, Andreas, Hofmann, Oliver T., Maurer, Reinhard J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9358753/
https://www.ncbi.nlm.nih.gov/pubmed/36091414
http://dx.doi.org/10.1039/d2dd00016d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9358753/
https://www.ncbi.nlm.nih.gov/pubmed/36091414
http://dx.doi.org/10.1039/d2dd00016d

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