Chemical reactivity indexes in density functional theory

The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has greatly benefited from the development of density functional theory (DFT) methods. Indeed, most concepts stemmed from DFT but, up to now, they have been used...

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Veröffentlicht in:	Journal of computational chemistry 1999-01, Vol.20 (1), p.129-154
1. Verfasser:	Chermette, H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemical Sciences density functional theory (DFT) electronegativity hardness response functions softness theoretical chemistry
Online-Zugang:	Volltext
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