Quantum Computational Chemistry Modelling and Calculation for Functional Materials /

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 mode...

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Detaylı Bibliyografya
Yazar: Onishi, Taku (Yazar)
Müşterek Yazar: SpringerLink (Online service)
Materyal Türü: e-Kitap
Dil:İngilizce
Baskı/Yayın Bilgisi: Singapore : Springer Nature Singapore : Imprint: Springer, 2018.
Edisyon:1st ed. 2018.
Konular:
Chemistry, Physical and theoretical.
Electrochemistry.
Catalysis.
Chemistry, Organic.
Theoretical Chemistry.
Organic Chemistry.
Online Erişim:Full-text access
OPAC'ta görüntüle
Diğer Bilgiler
Özet: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. .
Fiziksel Özellikler:XIII, 290 p. 171 illus., 147 illus. in color. online resource.
ISBN:9789811059339
DOI:10.1007/978-981-10-5933-9

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