Hidden Bibliographic Details
| ISBN: | 9789811059339
9811059330
9789811059322
9811059322
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| Digital file characteristics: | text file PDF
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| Notes: | Includes bibliographical references.
Print version record.
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| 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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| Other form: | Print version: Onishi, Taku. Quantum Computational Chemistry : Modelling and Calculation for Functional Materials. Singapore : Springer Singapore, ©2017 9789811059322
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| Standard no.: | 10.1007/978-981-10-5933-9
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