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Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
[Image: see text] Finding low-energy conformers of organic molecules is a complex problem due to the flexibilities of the molecules and the high dimensionality of the search space. When such molecules are on nanoclusters, the search complexity is exacerbated by constraints imposed by the presence of...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930108/ https://www.ncbi.nlm.nih.gov/pubmed/36642891 http://dx.doi.org/10.1021/acs.jcim.2c01120 |