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Search for Global Minimum Structures of [Formula: see text] (n = 1–15) Using xTB-Based Basin-Hopping Algorithm

A new program for searching global minimum structures of atomic clusters using basin-hopping algorithm based on the xTB method was developed here. The program can be performed with a much higher speed than its replacement directly based on DFT methods. Considering the structural varieties and comple...

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Detalles Bibliográficos
Autores principales:	Zhou, Min, Xu, Yicheng, Cui, Yongliang, Zhang, Xianyi, Kong, Xianglei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8350033/ https://www.ncbi.nlm.nih.gov/pubmed/34381759 http://dx.doi.org/10.3389/fchem.2021.694156

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