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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2016
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| 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 |