Conceptual Density Functional Theory and Its Application in the Chemical Domain

Nazmul Islam, Savas Kaya

© 2018 - Apple Academic Press
Published July 3, 2018
Reference - 404 Pages - 23 Color & 23 B/W Illustrations
ISBN 9781771886659 - CAT# N12076

For Instructors Request Inspection Copy

was $159.95

USD$127.96

SAVE ~$31.99

Add to Wish List
FREE Standard Shipping!

Features

Key features

  • Presents the origin and development of CDFT
  • Provides and introduction to the uses of Density Functional Theory (DFT) in the study of chemical reactions
  • Explores and analyzes the various approaches, uses, methods, and new applications of CDFT in chemical reactions
  • Explores the chemical equalization principles and presents some new applications of chemical equalization principles related to hardness, electronegativity, electrophilicity, and nucleophilicity

Summary

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained.

In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology.

Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Instructors

We provide complimentary e-inspection copies of primary textbooks to instructors considering our books for course adoption.

Request an
e-inspection copy

Share this Title