Quantum Computational Chemistry Modelling and Calculation for Functional Materials /

• Main Author: Onishi, Taku (Author, http://id.loc.gov/vocabulary/relators/aut)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Singapore : Springer Singapore : Imprint: Springer, 2018.
• Edition: 1st ed. 2018.
• Subjects: Chemistry, Physical and theoretical.; Electrochemistry.; Catalysis.; Organic chemistry.; Theoretical and Computational Chemistry.; Organic Chemistry.
• Physical Description: XIII, 290 p. 171 illus., 147 illus. in color. online resource.
• ISBN: 9789811059339
• DOI: 10.1007/978-981-10-5933-9

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. .