Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 97, Issue 16, Pages 8879-8882Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.97.16.8879
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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]. The theoretical tool used is the minimum entropy deficiency principle (minimum missing information principle) of Kullback and Liebler [(1951) Ann. Math. Stat 22, 79], A corresponding analysis is given of the problem of assessing similarity between molecules or pieces of molecules.
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