Density Functional Theory

Daniel Glossman-Mitnik

ISBN 10: 178985167X / ISBN 13: 9781789851670

Published by Intechopen Jan 2019, 2019

About this Item

This item is printed on demand - Print on Demand Titel. Neuware -Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.Books on Demand GmbH, Überseering 33, 22297 Hamburg 166 pp. Englisch.

Seller Inventory # 9781789851670

Bibliographic Details

• Title: Density Functional Theory
• Publisher: Intechopen Jan 2019
• Publication Date: 2019
• Language: English
• ISBN 10: 178985167X
• ISBN 13: 9781789851670
• Binding: Buch
• Condition: Neu
• Dimensions: 266W x 185H x 16D millimeters 266 millimeters width by 185 millimeters height by 16 millimeters depth
• Weight: 579 grams

About this title

Synopsis

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.