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Information theory, atoms in molecules, and molecular similarity
Using information theory, it is argued that from among possible definitions of what an atom is when it is in a molecule, a particular one merits special attention. Namely, it is the atom defined by the “stockholders partitioning” of a molecule invented by Hirshfeld [(1977) Theor. Chim. Acta 44, 129]...
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| Hoofdauteurs: | , |
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| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
The National Academy of Sciences
2000
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC16789/ https://ncbi.nlm.nih.gov/pubmed/10922049 |
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