Quantum Computational Chemistry

Modelling and Calculation for Functional Materials

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Technical & Industrial
Cover of the book Quantum Computational Chemistry by Taku Onishi, Springer Singapore
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Author: Taku Onishi ISBN: 9789811059339
Publisher: Springer Singapore Publication: September 22, 2017
Imprint: Springer Language: English
Author: Taku Onishi
ISBN: 9789811059339
Publisher: Springer Singapore
Publication: September 22, 2017
Imprint: Springer
Language: English

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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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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