Atoms in molecules, an axiomatic approach. I. Maximum transferability
Top Cited Papers
- 22 December 2000
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (24) , 10886-10898
- https://doi.org/10.1063/1.1327268
Abstract
Central to chemistry is the concept of transferability: the idea that atoms and functional groups retain certain characteristic properties in a wide variety of environments. Providing a completely satisfactory mathematical basis for the concept of atoms in molecules, however, has proved difficult. The present article pursues an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld.Keywords
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