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Predicting Lattice Vibrational Frequencies Using Deep Graph Neural Networks

[Image: see text] Lattice vibrational frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibrational frequencies using density functional theory methods is computationally too...

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Detalles Bibliográficos
Autores principales:	Nguyen, Nghia, Louis, Steph-Yves V., Wei, Lai, Choudhary, Kamal, Hu, Ming, Hu, Jianjun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352222/ https://www.ncbi.nlm.nih.gov/pubmed/35936410 http://dx.doi.org/10.1021/acsomega.2c02765

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