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The Structure of Adamantane Clusters: Atomistic vs. Coarse-Grained Predictions From Global Optimization
Candidate structures for the global minima of adamantane clusters, (C(10)H(16))(N), are presented. Based on a rigid model for individual molecules with atom-atom pairwise interactions that include Lennard-Jones and Coulomb contributions, low-energy structures were obtained up to N = 42 using the bas...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6707085/ https://www.ncbi.nlm.nih.gov/pubmed/31475136 http://dx.doi.org/10.3389/fchem.2019.00573 |