Journal ArticleDOI
Density functional approach to the frontier-electron theory of chemical reactivity
Robert G. Parr,Weitao Yang +1 more
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This article is published in Journal of the American Chemical Society.The article was published on 1984-07-01. It has received 2660 citations till now. The article focuses on the topics: Reactivity (chemistry) & Fukui function.read more
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
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Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
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