Open access peer-reviewed Edited Volume

Density Functional Theory - Recent Advances, New Perspectives and Applications

Book metrics overview

6,578 Chapter Downloads

View Full Metrics

Academic Editor

Daniel Glossman-Mitnik
Daniel Glossman-Mitnik

Centro de Investigación en Materiales Avanzados,
Mexico

Published18 May 2022

Doi10.5772/intechopen.95698

ISBN978-1-83969-846-0

Print ISBN978-1-83969-845-3

eBook (PDF) ISBN978-1-83969-847-7

Copyright year2022

Number of pages330

Read more
Order Print Copy

Edited Volume and chapters are indexed in

  • Google Scholar
  • DOAB
  • Crossref
  • Dimension
  • OpenAIRE
  • AZ ebsco
  • Worldcat
Show more

Table of Contents

Open access  chapters

1. Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons

By Muhammad Aamir Iqbal, Naila Ashraf, Wajeehah Shahid, Deeba Afzal, Faryal Idrees and Raice Ahmad

1,394
4
4. Boltzmann Populations of the Fluxional Be6B11 and Chiral Be4B8 Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics

By Carlos Emilano Buelna-Garcia, Cesar Castillo-Quevedo, Edgar Paredes-Sotelo, Gerardo Martinez-Guajardo and Jose Luis Cabellos

321
6. Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

By Ramesh Sharma, Jisha Annie Abraham, Jagadish Chandra Mahato, Sajad Ahmed Dar and Vipul Srivastava

187
7. Pancake Bonding Seen through the Eyes of Spectroscopy

By Alexis Antoinette Ann Delgado, Alan Humason and Elfi Kraka

317
1
8. The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges

By Iosif I. Grinvald, Ivan Yu. Kalagaev and Rostislav V. Kapustin

285
300
12. Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)

By Venkatesan Srinivasadesikan, Chitra Varadaraju, Raghunath Putikam and Shyi-Long Lee

358
254
16. DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives

By Sumayya Pottachola, Arifa Kaniyantavida and Muraleedharan Karuvanthodiyil

276
1
17. Structure-Property Relationships in Benzofurazan Derivatives: A Combined Experimental and DFT/TD-DFT Investigation

By Hanen Raissi, Imen Chérif, Hajer Ayachi, Ayoub Haj Said, Fredj Hassen, Sahbi Ayachi and Taoufik Boubaker

305
4

IMPACT OF THIS BOOK AND ITS CHAPTERS

6,578 Total Chapter Downloads

20 Crossref Citations

38 Dimensions Citations

5 Altmetric Score

Order a print copy of this book

£139 (ex. VAT)*

Hardcover | Printed Full Colour

IntechOpen Contributor? Get your Discount

FREE SHIPPING WORLDWIDE

Order & Delivery info

* Residents of European Union countries need to add a Book Value-Added Tax Rate based on their country of residence. Institutions and companies, registered as VAT taxable entities in their own EU member state, will not pay VAT by providing IntechOpen with their VAT registration number. This is made possible by the EU reverse charge method.

Instructor? Request an Exam Copy