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Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning
Electronic structure methods based on quantum mechanics (QM) are widely employed in the computational predictions of the molecular properties and optoelectronic properties of molecular materials. The computational costs of these QM methods, ranging from density functional theory (DFT) or time-depend...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8612375/ https://www.ncbi.nlm.nih.gov/pubmed/34909141 http://dx.doi.org/10.1039/d1sc02574k |