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Artificial intelligence-enhanced quantum chemical method with broad applicability

High-level quantum mechanical (QM) calculations are indispensable for accurate explanation of natural phenomena on the atomistic level. Their staggering computational cost, however, poses great limitations, which luckily can be lifted to a great extent by exploiting advances in artificial intelligen...

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Detalles Bibliográficos
Autores principales: Zheng, Peikun, Zubatyuk, Roman, Wu, Wei, Isayev, Olexandr, Dral, Pavlo O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8640006/
https://www.ncbi.nlm.nih.gov/pubmed/34857738
http://dx.doi.org/10.1038/s41467-021-27340-2