Open access peer-reviewed Edited Volume

Density Functional Theory

Edited by Daniel Glossman-Mitnik

Centro de Investigación en Materiales Avanzados

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.

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Density Functional TheoryEdited by Daniel Glossman-Mitnik

Published: January 30th 2019

DOI: 10.5772/intechopen.76822

ISBN: 978-1-78985-168-7

Print ISBN: 978-1-78985-167-0

eBook (PDF) ISBN: 978-1-83881-836-4

Copyright year: 2019

Books open for chapter submissions

5095 Total Chapter Downloads

2 Crossref Citations

39 Web of Science Citations

12 Dimensions Citations


Open access peer-reviewed

1. New Insights and Horizons from the Linear Response Function in Conceptual DFT

By Paul Geerlings, Stijn Fias, Thijs Stuyver, Paul Ayers, Robert Balawender and Frank De Proft


Open access peer-reviewed

2. Modeling with DFT and Chemical Descriptors Approach for the Development of Catalytic Alloys for PEMFCs

By Alejandro E. Pérez and Rafael Ribadeneira


Open access peer-reviewed

3. Density Functional Theory Studies of Catalytic Sites in Metal- Organic Frameworks

By Siwarut Siwaipram, Sarawoot Impeng, Philippe A. Bopp and Sareeya Bureekaew


Open access peer-reviewed

4. The Use of Density Functional Theory to Decipher the Electrochemical Activity of Metal Clathrochelates with Regard to the Hydrogen Evolution Reaction in the Homogeneous Phase

By Manuel Antuch and Pierre Millet


Open access peer-reviewed

5. The Application of Periodic Density Functional Theory to the Study of Uranyl-Containing Materials: Thermodynamic Properties and Stability

By Francisco Colmenero Ruiz


Open access peer-reviewed

6. Magnetic Ordering in Ilmenites and Corundum-Ordered Structures

By Sergio Ricardo De Lazaro, Luis Henrique Da Silveira Lacerda and Renan Augusto Pontes Ribeiro


Open access peer-reviewed

7. Role of Density Functional Theory in “Ribocomputing Devices”

By Ruby Srivastava


Edited Volume and chapters are indexed in

  • Worldcat
  • OpenAIRE
  • Google Scholar
  • AZ ebsco
  • Base
  • CNKI

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