Density Functional Theory

Daniel Glossman-Mitnik

ISBN 10: 1839698454 / ISBN 13: 9781839698453

Published by Intechopen Mai 2022, 2022

About this Item

This item is printed on demand - Print on Demand Titel. Neuware -Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT 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, social, and industrial interest.Books on Demand GmbH, Überseering 33, 22297 Hamburg 330 pp. Englisch.

Seller Inventory # 9781839698453

Bibliographic Details

• Title: Density Functional Theory
• Publisher: Intechopen Mai 2022
• Publication Date: 2022
• Language: English
• ISBN 10: 1839698454
• ISBN 13: 9781839698453
• Binding: Buch
• Condition: Neu
• Dimensions: 266W x 185H x 27D millimeters 266 millimeters width by 185 millimeters height by 27 millimeters depth
• Weight: 926 grams

About this title

Synopsis

Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT 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, social, and industrial interest.