Comment on “Uncommon structural and bonding properties in Ag16B4O10” by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, Chem. Sci., 2020, 11, 962
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DOI: 10.1039/d1sc02152d
Abstract: A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag16□4 structure, and the Ag16B4O10 title compound of the Chem. Sci., 2020, 11, 962 edge article leads to… read more here.
Keywords: sci 2020; comment uncommon; 2020 962; chem sci ... See more keywords
Graph-based molecular Pareto optimisation
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DOI: 10.1039/d2sc00821a
Abstract: Computer-assisted design of small molecules has experienced a resurgence in academic and industrial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfil… read more here.
Keywords: genetic algorithms; objective optimisation; optimisation; graph based ... See more keywords