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Chemical Reactivity Theory: A Density Functional View by Pratim Kumar Chattaraj

By Pratim Kumar Chattaraj

In the Seventies, Density practical idea (DFT) was once borrowed from physics and tailored to chemistry via a handful of visionaries. Now chemical DFT is a various and speedily turning out to be box, its growth fueled by way of a number of constructing useful descriptors that make DFT as priceless because it is titanic. With 34 chapters written by means of sixty five eminent scientists from thirteen diverse countries, Chemical Reactivity idea: A Density sensible View represents the real collaborative spirit and pleasure of objective engendered through the research and use of DFT.

This paintings instructs readers on how thoughts from DFT can be utilized to explain, comprehend, and expect chemical reactivity. previous wisdom isn't required as early chapters, written by means of the field’s unique pioneers, disguise easy ground-state DFT and its extensions to time-dependent structures, excited states, and spin-polarized molecules. whereas the textual content is obtainable to senior undergraduate or starting graduate scholars, skilled researchers are bound to locate attention-grabbing new insights within the views provided via those pro specialists. This amazing specific resource—

  • Provides authoritative bills on features of the idea of chemical reactivity

  • Describes a number of international reactivity descriptors, akin to electronegativity, hardness, and electrophilicity

  • Introduces and analyzes the usefulness of neighborhood reactivity descriptors akin to Fukui, form, and electron localization functions

  • Offers an in-depth research of ways chemical reactivity adjustments in the course of varied physicochemical procedures or within the presence of exterior perturbations

The ebook covers a gamut of comparable issues corresponding to equipment for settling on atoms-in-molecules, inhabitants research, electrostatic capability, molecular quantum similarity, aromaticity, and organic task. It additionally discusses the function of reactivity techniques in commercial and different sensible purposes. no matter if you're trying to find new items or new study initiatives, this is often the final word advisor for figuring out chemical reactivity.

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