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Information theory, atoms in molecules, and molecular similarity
Open accessAbstract
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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Cites
Information theory and statistical mechanics
Jaynes, E. T. (1957) · Physical Review · doi:10.1103/physrev.106.620 · Cited by 12,931
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Elements of Information Theory
Nalewajski, R. F. (2011) · Perspectives in Electronic Structure Theory · doi:10.1007/978-3-642-20180-6_8 · Cited by 2,309
Self-citationConceptual density functional theory: status, prospects, issues
Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gázquez, J. L., Liu, S., Morell, C., Toro-Labbé, A., Vela, A., & Ayers, P. (2020) · Theoretical Chemistry Accounts · doi:10.1007/s00214-020-2546-7 · Cited by 459
The physical basis of the hard/soft acid/base principle
Ayers, P. W. (2007) · Faraday Discuss. · doi:10.1039/b606877d · Cited by 419
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Metadata
- Authors
- Nalewajski, R. F., & Parr, R. G.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2000-08
- Volume
- 97
- Issue
- 16
- Pages
- 8879-8882
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W1979907385
- Cited by
- 380
- References
- 1
- FWCI
- 16.91
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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