Construct · 1 fields · 1 citations

conceptual density functional theory: a standalone construct

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Computational chemistry

a framework that defines chemical concepts such as electronegativity, hardness and Fukui functions as responses of the electron density and energy to perturbation.

In computational chemistry, conceptual density functional theory refers to a framework that defines chemical concepts such as electronegativity, hardness and Fukui functions as responses of the electron density and energy to perturbation. This meaning comes from Geerlings (2003) in Chemical Reviews.[1]

Unit
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density functional theory1 fields · 1 citationsanchor · a standalone construct density4 fields · 6 citationsjingle · one word, four constructs dual descriptor1 fields · 1 citationsanchor · a standalone construct

References

Geerlings, P., De Proft, F., & Langenaeker, W. (2003). Conceptual Density Functional Theory. Chemical Reviews, 103(5), 1793-1874. https://doi.org/10.1021/cr990029p

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