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

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 €


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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