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Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters

Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface...

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Detalles Bibliográficos
Autor principal:	Chaban, Vitaly V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2016
Materias:	Data Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4842848/ https://www.ncbi.nlm.nih.gov/pubmed/27158643 http://dx.doi.org/10.1016/j.dib.2016.04.014

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