Skip to main content
SpringerLink
Log in
Book cover

Quantum Computational Chemistry

Modelling and Calculation for Functional Materials

  • Book
  • © 2018

Overview

Authors:
  1. Taku Onishi

    1. CTCC, Department of Chemistry, University of Oslo, Oslo, Norway

    View author publications

    You can also search for this author in PubMed   Google Scholar

  • Appeals to both theoretical and experimental chemists
  • Explains how to do modelling and calculation through many research examples
  • Demonstrates how to interpret calculated molecular orbitals
  • Includes supplementary material: sn.pub/extras

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 139.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 179.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 199.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (16 chapters)

  1. Front Matter

    Pages i-xiii
    Download chapter PDF

  2. Theoretical Background of Quantum Chemistry

    1. Front Matter

      Pages 1-1
      Download chapter PDF

    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
      Download chapter PDF

    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
      Download chapter PDF

    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
      Download chapter PDF

    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
      Download chapter PDF
Back to top

Keywords

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. 



Authors and Affiliations

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

    Taku Onishi

About the author

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.


Bibliographic Information

  • Book Title: Quantum Computational Chemistry

  • Book Subtitle: Modelling and Calculation for Functional Materials

  • Authors: Taku Onishi

  • DOI: https://doi.org/10.1007/978-981-10-5933-9

  • Publisher: Springer Singapore

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: Springer Nature Singapore Pte Ltd. 2018

  • Hardcover ISBN: 978-981-10-5932-2Published: 05 October 2017

  • Softcover ISBN: 978-981-13-5528-8Published: 25 December 2018

  • eBook ISBN: 978-981-10-5933-9Published: 22 September 2017

  • Edition Number: 1

  • Number of Pages: XIII, 290

  • Number of Illustrations: 24 b/w illustrations, 147 illustrations in colour

  • Topics: Theoretical and Computational Chemistry, Electrochemistry, Catalysis, Organic Chemistry

Publish with us

Policies and ethics

Back to top

Search

Navigation