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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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| Publicado no: | Sci Data |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6700155/ https://ncbi.nlm.nih.gov/pubmed/31427579 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-019-0157-8 |
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