Quantum Computational Chemistry

Modelling and Calculation for Functional Materials
1. Auflage 2018
ISBN: 978-981-10-5932-2
Verlag: Springer Nature Singapore

Buch, Englisch, 290 Seiten, HC runder Rücken kaschiert, Format (B × H): 160 mm x 241 mm, Gewicht: 6348 g

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. 

Zielgruppe

Research

Autoren/Hrsg.

Onishi, Taku

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Chemische Reaktionen, Katalyse
• Naturwissenschaften Chemie Organische Chemie
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Elektrochemie, Magnetochemie

Inhaltsverzeichnis

Quantum Theory.- Atomic Orbital.- Hartree-Fock method.- Basis function.- Orbital analysis.- Electron correlation.- Atomic orbital calculation.- Molecular orbital calculation of diatomic molecule.- Model construction.- Superexchange interaction.- Ligand bonding effect.- Photocatalyst.- Secondary battery: Lithium ion and sodium ion conductions.- Solid Oxide Fuel Cell: Oxide ion and proton conductions.- Helium Chemistry.- Summary and Future. 

Über Autor(innen)

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.