ABSTRACT

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe

chapter 4|16 pages

Concepts in Electron Density

chapter 11|8 pages

Hardness of Closed Systems

chapter 13|14 pages

Electrophilicity

chapter 15|14 pages

Atoms in Molecules and Population Analysis

chapter 16|14 pages

Molecular Quantum Similarity

chapter 18|14 pages

Fukui Function

chapter 19|12 pages

Shape Function

chapter 24|32 pages

Reactivity and Polarizability Responses

chapter 26|16 pages

Solvent Effects and Chemical Reactivity*

chapter 28|20 pages

Aromaticity and Chemical Reactivity

chapter 32|18 pages

Chemical Reactivity: Industrial Application

chapter 33|18 pages

Electronic Structure of Confined Atoms