Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizability (α), which describes the tendency of a m...

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Detalles Bibliográficos
Autores principales: Yang, Yang, Lao, Ka Un, Wilkins, David M., Grisafi, Andrea, Ceriotti, Michele, DiStasio, Robert A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6700155/
https://www.ncbi.nlm.nih.gov/pubmed/31427579
http://dx.doi.org/10.1038/s41597-019-0157-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6700155/
https://www.ncbi.nlm.nih.gov/pubmed/31427579
http://dx.doi.org/10.1038/s41597-019-0157-8

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