Quantum Chemistry

2 Open Access Books

38 Authors and Editors

28 Web of Science Citations

17 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

2. Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method

By Masoud Saravi and Seyedeh-Razieh Mirrajei

Part of book: Quantum Chemistry

3. Quantum Chemical Calculations for some Isatin Thiosemicarbazones

By Fatma Kandemirli, M. Iqbal Choudhary, Sadia Siddiq, Murat Saracoglu, Hakan Sayiner, Taner Arslan, Ayşe Erbay and Baybars Köksoy

Part of book: Quantum Chemistry

4. 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

5. Composite Method Employing Pseudopotential at CCSD(T) Level

By Nelson Henrique Morgon

Part of book: Quantum Chemistry

6. Quantum Chemistry and Chemometrics Applied to Conformational Analysis

By Aline Thaís Bruni and Vitor Barbanti Pereira Leite

Part of book: Quantum Chemistry

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

By Jia Fu

Part of book: Density Functional Calculations

8. 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

9. Mechanistic Study on the Formation of Compounds from Thioureas

By Warjeet S. Laitonjam and Lokendrajit Nahakpam

Part of book: Density Functional Calculations

10. Quantum Transport and Quantum Information Processing in Single Molecular Junctions

By Tomofumi Tada

Part of book: Quantum Chemistry