The DOI matches its Crossref record; 20 of the 20 references it cites were found in a registry or an index.
Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
Abstract
The fundamental principles of density functional theory are applied to achieve a better understanding of various theoretical tools for describing chemical reactivity. Emphasis is given to the Fukui function, the central site reactivity index of density functional theory, which is approached through its own variational principle. A maximum hardness principle is then developed and discussed. To make contact with an earlier proof of a maximum hardness principle, changes in chemical potential are considered.
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Citations
Cites
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Self-citationDensity-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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Metadata
- Authors
- Ayers, P. W., & Parr, R. G.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-02-23
- Volume
- 122
- Issue
- 9
- Pages
- 2010-2018
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2044394227
- Cited by
- 934
- References
- 20
- FWCI
- 8.53
- Type
- journal article
- Language
- en
- Open access
- closed
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