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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Bibliographic Details
Main Author: Onishi, Taku (Author)
Format: Electronic eBook
Language:English
Published: Singapore : Springer Singapore , 2018.
Edition:1st ed. 2018.
Subjects:
Chemistry, Physical and theoretical.
Electrochemistry.
Catalysis.
Organic chemistry.
ISBN:9789811059339
Online Access: Get full text
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Description
Summary: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. .
Item Description:Chemistry and Materials Science
Physical Description:XIII, 290 p. 171 illus., 147 illus. in color. online resource.
ISBN:9789811059339

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