Open access peer-reviewed Edited Volume

Density Functional Calculations

Recent Progresses of Theory and Application

Edited by Gang Yang

Southwest University, China

Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.

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Density Functional CalculationsRecent Progresses of Theory and ApplicationEdited by Gang Yang

Published: May 16th 2018

DOI: 10.5772/intechopen.68548

ISBN: 978-1-78923-133-5

Print ISBN: 978-1-78923-132-8

Copyright year: 2018

Books open for chapter submissions

964 Total Chapter Downloads

1 Crossref Citations

chaptersDownloads

Open access peer-reviewed

1. The DFT+U: Approaches, Accuracy, and Applications

By Sarah A. Tolba, Kareem M. Gameel, Basant A. Ali, Hossam A. Almossalami and Nageh K. Allam

148

Open access peer-reviewed

2. Constricted Variational Density Functional Theory Approach to the Description of Excited States

By Florian Senn, Issaka Seidu and Young Choon Park

78

Open access peer-reviewed

3. Assessment of the Validity of Some Minnesota Density Functionals for the Prediction of the Chemical Reactivity of the SYBR Green I and Ethidium Bromide Nucleic Acid Stains

By Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik

78

Open access peer-reviewed

4. Spectroscopy, Substituent Effects, and Reaction Mechanisms

By Burkhard Kirste

81

Open access peer-reviewed

5. Spectral Calculations with DFT

By Ataf Ali Altaf, Samia Kausar and Amin Badshah

94

Open access peer-reviewed

6. DFT Calculations and Statistical Mechanics Applied to Isomerization of Pseudosaccharins

By Zuriel Natanael Cisneros-García, David Alejandro Hernández- Velázquez, Francisco J. Tenorio and Jaime Gustavo Rodríguez- Zavala

69

Open access peer-reviewed

7. Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT

By Madhulata Shukla and Indrajit Sinha

76

Open access peer-reviewed

8. Mechanistic Study on the Formation of Compounds from Thioureas

By Warjeet S. Laitonjam and Lokendrajit Nahakpam

94

Open access peer-reviewed

9. Carbon Nanotubes: Molecular and Electronic Properties of Regular and Defective Structures

By María Leonor Contreras Fuentes and Roberto Rozas Soto

75

Open access peer-reviewed

10. Elastic Constants and Homogenized Moduli of Monoclinic Structures Based on Density Functional Theory

By Jia Fu

73

Open access peer-reviewed

11. Application of Density Functional Theory in Soil Science

By Jiena Yun, Qian Wang, Chang Zhu and Gang Yang

98

Edited Volume and chapters are indexed in

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

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