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Quantum computational chemistry : modelling and calculation for functional materials [ BOOKS ]
Quantum computational chemistry : modelling and calculation for functional materials
Onishi, Taku
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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.
Year:
2018
Publisher:
Springer
Language:
english
Pages:
286
ISBN 10:
9811059330
ISBN 13:
9789811059322
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