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...

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Detalles Bibliográficos
Autores principales: Li, Wei, Ma, Haibo, Li, Shuhua, Ma, Jing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8612375/
https://www.ncbi.nlm.nih.gov/pubmed/34909141
http://dx.doi.org/10.1039/d1sc02574k

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