Springer - Quantum Computational Chemistry: Modelling And Calculation For Functional Materials (2018

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    Author: Taku Onishi
    Full Title: Quantum Computational Chemistry: Modelling And Calculation For Functional Materials
    Publisher: Springer; 1st ed. 2018 edition (October 21, 2017)
    Year: 2018
    ISBN-13: 9789811059339 (978-981-10-5933-9), 9789811059322 (978-981-10-5932-2)
    ISBN-10: 9811059330, 9811059322
    Pages: 290
    Language: English
    Genre: Chemistry: Theoretical and Computational Chemistry
    File type: PDF (True)
    Quality: 10/10
    Price: 160.49 €
    Website: http://www.springer.com/gp/book/9789811059322



    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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