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【分享】一篇DFT理论综述
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很想看懂，但是就是看不懂， 推荐上来看看有需要的没  http://www.whxb.pku.edu.cn/CN/ar ... pe=PDF&id=25817 概念密度泛函理论及近来的一些进展 Conceptual Density Functional Theory and Some Recent Developments LIU Shu (Research Computing Center, University of North Carolina, Chapel Hill, NC 27599 3420, USA) Abstract： Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article. Introduced in more detail are the reactivity indices such as electronegativity, hardness, softness, Fukui function, electrophilicity index, as well as principles derived from them. Two representative recent developments, the dual descriptor and steric effect quantification, are succinctly summarized. A personal prospective on the future of Conceptual DFT is provided at the end. KeyWords： Conceptual DFT; Electronegativity; Hardness; Softness; Fukui function; Electrophilicity; Dual descriptor; Steric effect |
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