Quantum computational chemistry : modelling and calculation for functional materials
Onishi, TakuThis 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.
Categorias:
Ano:
2018
Editora:
Springer
Idioma:
english
Páginas:
286
ISBN 10:
9811059330
ISBN 13:
9789811059339
Arquivo:
PDF, 8.89 MB
IPFS:
,
english, 2018
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