Quantum Computational Chemistry

1. Front Matter

   Pages i-xiii

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2. Theoretical Background of Quantum Chemistry

   1. Front Matter

      Pages 1-1

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   2. Quantum Theory

      • Taku Onishi

      Pages 3-11

   3. Atomic Orbital

      • Taku Onishi

      Pages 13-25

   4. Hartree-Fock Method

      • Taku Onishi

      Pages 27-39

   5. Basis Function

      • Taku Onishi

      Pages 41-57

   6. Orbital Analysis

      • Taku Onishi

      Pages 59-75

   7. Electron Correlation

      • Taku Onishi

      Pages 77-85

3. Atomic Orbital, and Molecular Orbital of Diatomic Molecule

   1. Front Matter

      Pages 87-87

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   2. Atomic Orbital Calculation

      • Taku Onishi

      Pages 89-112

   3. Molecular Orbital Calculation of Diatomic Molecule

      • Taku Onishi

      Pages 113-157

4. Theoretical Background of Inorganic Chemistry

   1. Front Matter

      Pages 159-159

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   2. Model Construction

      • Taku Onishi

      Pages 161-167

   3. Superexchange Interaction

      • Taku Onishi

      Pages 169-185

   4. Ligand Bonding Effect

      • Taku Onishi

      Pages 187-197

5. Advanced Inorganic Materials

   1. Front Matter

      Pages 199-199

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   2. Photocatalyst

      • Taku Onishi

      Pages 201-222

   3. Secondary Battery: Lithium Ion and Sodium Ion Conductions

      • Taku Onishi

      Pages 223-245

   4. Solid Oxide Fuel Cell: Oxide Ion and Proton Conductions

      • Taku Onishi

      Pages 247-274

6. Helium Chemistry and Future

   1. Front Matter

      Pages 275-275

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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

• CTCC, Department of Chemistry, University of Oslo, Oslo, Norway

  Taku Onishi

Taku Onishi was born in Kobe, Japan.  He is an international quantum chemist.  He graduated from Faculty of Science, Osaka University in 1998, and got PhD from Department of Chemistry, Osaka University in 2003.  He got a permanent position at Faculty of Engineering, Mie University, Japan in 2003.  He has been a guest researcher of Department of Chemistry, University of Oslo, Norway since 2010, and a guest academician of Department of Applied Physics, Osaka University, Japan since 2016.  His research areas are quantum chemistry, computational chemistry, quantum physics and material science.  He has served on international scientific activities: Member of Royal Society of Chemistry; Chair of Computational Chemistry (CC) Symposium; Science committee of International Conference of Computational Methods in Sciences and Engineering (ICCMSE); General Chair of Advanced Materials World Congress; Editorial board of Cogent Chemistry; Editorial board of Journal of Computational Methodsin Sciences and Engineering (JCMSE) etc.  He has reviewed international proceedings, books and journals: AIP conference proceedings, Progress in Theoretical Chemistry and Physics, Cogent Chemistry, Physical Chemistry Chemical Physics, Molecular Physics, Dalton Transaction, Chemical Physics, The Journal of Physical Chemistry Letters, Journal of Computational Chemistry, Journal of Solid State Chemistry, Solid State Ionics, Chemistry of Materials, Materials Chemistry and Physics, Chemical Engineering Journal etc.

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