Open access peer-reviewed Edited Volume

Quantum Chemistry

Molecules for Innovations

Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules can change into different types of molecules. The most important event for solving the puzzles is the discovery of the quantum mechanics. Quantum mechanics is the theory for small particles such as electrons and nuclei, and was applied to hydrogen molecule by Heitler and London at 1927. The pioneering work led to the clear explanation of the chemical bonding between the hydrogen atoms. This is the beginning of the quantum chemistry. Since then, quantum chemistry has been an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices. This book is devoted for the theoretical foundations and innovative applications in quantum chemistry.

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Quantum ChemistryMolecules for InnovationsEdited by Tomofumi Tada

Published: March 21st 2012

DOI: 10.5772/2062

ISBN: 978-953-51-0372-1

eBook (PDF) ISBN: 978-953-51-4984-2

Copyright year: 2012

Books open for chapter submissions

20695 Total Chapter Downloads

15 Crossref Citations

41 Web of Science Citations

26 Dimensions Citations


Open access peer-reviewed

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

By Masoud Saravi and Seyedeh-Razieh Mirrajei


Open access peer-reviewed

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

By Nelson Henrique Morgon


Open access peer-reviewed

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


Open access peer-reviewed

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


Open access peer-reviewed

5. Quantum Chemistry and Chemometrics Applied to Conformational Analysis

By Aline Thaís Bruni and Vitor Barbanti Pereira Leite


Open access peer-reviewed

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

By Tomofumi Tada


Open access peer-reviewed

7. Charge Carrier Mobility in Phthalocyanines: Experiment and Quantum Chemical Calculations

By Irena Kratochvilova


Open access peer-reviewed

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


Edited Volume and chapters are indexed in

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

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