Quantum Computational Chemistry Modelling and Calculation for Functional Materials
Description
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.
Keywords
ScienceChemistryPhysical & TheoreticalOrganic
2017Book
Author(s)Taku Onishi
PublisherSpringer Nature Singapore
ISBN9789811059322
LanguageEnglish
