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Quantum computational chemistrymodel...

Onishi, Taku.

Quantum computational chemistrymodelling and calculation for functional materials /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Quantum computational chemistryby Taku Onishi.
其他題名:	modelling and calculation for functional materials /
作者:	Onishi, Taku.
出版者:	Singapore :Springer Singapore :2018.
面頁冊數:	xiii, 290 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
標題:	Quantum chemistry.
電子資源:	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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