Quantum Computational Chemistry

Modelling and Calculation for Functional Materials

  • Taku Onishi

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Theoretical Background of Quantum Chemistry

    1. Front Matter
      Pages 1-1
    2. Taku Onishi
      Pages 3-11
    3. Taku Onishi
      Pages 13-25
    4. Taku Onishi
      Pages 27-39
    5. Taku Onishi
      Pages 41-57
    6. Taku Onishi
      Pages 59-75
    7. Taku Onishi
      Pages 77-85
  3. Atomic Orbital, and Molecular Orbital of Diatomic Molecule

    1. Front Matter
      Pages 87-87
    2. Taku Onishi
      Pages 89-112
  4. Theoretical Background of Inorganic Chemistry

    1. Front Matter
      Pages 159-159
    2. Taku Onishi
      Pages 161-167
    3. Taku Onishi
      Pages 169-185
    4. Taku Onishi
      Pages 187-197
  5. Advanced Inorganic Materials

    1. Front Matter
      Pages 199-199
    2. Taku Onishi
      Pages 201-222
  6. Helium Chemistry and Future

    1. Front Matter
      Pages 275-275
    2. Taku Onishi
      Pages 277-285
    3. Taku Onishi
      Pages 287-290

About this book


This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced. 


Chemical bonding rule and molecular orbital How to do modelling and calculation Calculation for battery materials and catalyst Calculation for organic and biomolecule Modeling for functional materials

Authors and affiliations

  • Taku Onishi
    • 1
  1. 1.CTCC, Department of ChemistryUniversity of OsloOsloNorway

Bibliographic information

Industry Sectors
Chemical Manufacturing