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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| Format: | eBook |
| Language: | English |
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Singapore
Springer Nature Singapore
2018, 2018
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| Edition: | 1st ed. 2018 |
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| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
| 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. |
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| Physical Description: | XIII, 290 p. 171 illus., 147 illus. in color online resource |
| ISBN: | 9789811059339 |