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Quantum computational chemistrymodel...

Onishi, Taku.

Quantum computational chemistrymodelling and calculation for functional materials /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Quantum computational chemistryby Taku Onishi.
Reminder of title:	modelling and calculation for functional materials /
Author:	Onishi, Taku.
Published:	Singapore :Springer Singapore :2018.
Description:	xiii, 290 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Quantum chemistry.
Online resource:	http://dx.doi.org/10.1007/978-981-10-5933-9
ISBN:	9789811059339$q(electronic bk.)

Quantum computational chemistrymodelling and calculation for functional materials /
Onishi, Taku.

Quantum computational chemistrymodelling and calculation for functional materials /[electronic resource] :by Taku Onishi. - Singapore :Springer Singapore :2018. - xiii, 290 p. :ill., digital ;24 cm.

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.

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.

ISBN: 9789811059339$q(electronic bk.)

Standard No.: 10.1007/978-981-10-5933-9doiSubjects--Topical Terms:

194339
Quantum chemistry.

LC Class. No.: QD462

Dewey Class. No.: 541.28

Quantum computational chemistrymodelling and calculation for functional materials /
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505 0 $a 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.
520 $a 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.
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