Quantum Chemistry

2 Open Access Books

38 Authors and Editors

28 Web of Science Citations

24 Dimensions Citations

Most cited chapters in this category

Chapter titleDownloads
1. Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA: A Novel Quantum-Chemical Insight into the Classical Understanding

By Ol'ha O. Brovarets‘, Iryna M. Kolomiets‘ and Dmytro M. Hovorun

Part of book: Quantum Chemistry - Molecules for Innovations

1875
2. The DFT+U: Approaches, Accuracy, and Applications

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

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

742
3. Quantum Chemistry and Chemometrics Applied to Conformational Analysis

By Aline Thaís Bruni and Vitor Barbanti Pereira Leite

Part of book: Quantum Chemistry - Molecules for Innovations

2566

Most downloaded chapters in this category in last 30 days

Chapter title
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

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

2. Spectral Calculations with DFT

By Ataf Ali Altaf, Samia Kausar and Amin Badshah

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

3. Theoretical Study for High Energy Density Compounds from Cyclophosphazene

By Kun Wang, Jian-Guo Zhang, Hui-Hui Zheng, Hui-Sheng Huang and Tong-Lai Zhang

Part of book: Quantum Chemistry - Molecules for Innovations

4. Spectroscopy, Substituent Effects, and Reaction Mechanisms

By Burkhard Kirste

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

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

By Madhulata Shukla and Indrajit Sinha

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

6. Mechanistic Study on the Formation of Compounds from Thioureas

By Warjeet S. Laitonjam and Lokendrajit Nahakpam

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

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

By María Leonor Contreras Fuentes and Roberto Rozas Soto

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

8. 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

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application

9. Quantum Chemistry and Chemometrics Applied to Conformational Analysis

By Aline Thaís Bruni and Vitor Barbanti Pereira Leite

Part of book: Quantum Chemistry - Molecules for Innovations

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

By Florian Senn, Issaka Seidu and Young Choon Park

Part of book: Density Functional Calculations - Recent Progresses of Theory and Application