Quantum Chemistry

2 Open Access Books

38 Authors and Editors

44 Web of Science Citations

33 Dimensions Citations

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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. 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

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

By Jia Fu

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

5. Application of Density Functional Theory in Soil Science

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

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

6. 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

7. 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

8. 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

9. 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

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

10. Spectroscopy, Substituent Effects, and Reaction Mechanisms

By Burkhard Kirste

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