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Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning

Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in...

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Detalles Bibliográficos
Autores principales:	Qu, Nan, Chen, Mo, Liao, Mingqing, Cheng, Yuan, Lai, Zhonghong, Zhou, Fei, Zhu, Jingchuan, Liu, Yong, Zhang, Lin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10095669/ https://www.ncbi.nlm.nih.gov/pubmed/37048928 http://dx.doi.org/10.3390/ma16072633

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