Quantum Chemistry

2 Open Access Books

42 Authors and Editors

57 Web of Science Citations

62 Dimensions Citations

Most cited chapters in this category

Chapter titleDownloads
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

3360
2. 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

2220
3. 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

1394

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. Spectroscopy, Substituent Effects, and Reaction Mechanisms

By Burkhard Kirste

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

4. 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

5. 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

6. 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 - Molecules for Innovations

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

By Tomofumi Tada

Part of book: Quantum Chemistry - Molecules for Innovations

8. 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

9. 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

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