Quantum Computational Chemistry : Modelling and Calculation for Functional Materials
1st ed. 2018
by
Taku Onishi
Book Details
Format
Hardback or Cased Book
ISBN-10
9811059322
ISBN-13
9789811059322
Edition
1st ed. 2018
Publisher
Springer Verlag, Singapore
Imprint
Springer Verlag, Singapore
Country of Manufacture
GB
Country of Publication
GB
Publication Date
Oct 5th, 2017
Print length
290 Pages
Ksh 27,000.00
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This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations 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 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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