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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]...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Nalewajski, Roman F., Parr, Robert G.
Format: Artigo
Sprache:Inglês
Veröffentlicht: The National Academy of Sciences 2000
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC16789/
https://ncbi.nlm.nih.gov/pubmed/10922049
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