Details

Quantum Computational Chemistry


Quantum Computational Chemistry

Modelling and Calculation for Functional Materials

von: Taku Onishi

154,69 €

Verlag: Springer
Format: PDF
Veröffentl.: 22.09.2017
ISBN/EAN: 9789811059339
Sprache: englisch

DRM-geschütztes eBook, Sie benötigen z.B. Adobe Digital Editions und eine Adobe ID zum Lesen.

Beschreibungen

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. 
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. 
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 Methods in 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.
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. 
Appeals to both theoretical and experimental chemistsExplains how to do modelling and calculation through many research examplesDemonstrates how to interpret calculated molecular orbitals 

Diese Produkte könnten Sie auch interessieren:

Complexity in Chemistry, Biology, and Ecology
Complexity in Chemistry, Biology, and Ecology
von: Danail D. Bonchev, Dennis Rouvray
PDF ebook
178,49 €
Interfacial Nanochemistry
Interfacial Nanochemistry
von: Hitoshi Watarai, Norio Teramae, Tsugo Sawada
PDF ebook
178,49 €
Radiative Decay Engineering
Radiative Decay Engineering
von: Chris D. Geddes, Joseph R. Lakowicz
PDF ebook
226,09 €