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Theoretical Chemistry for Advanced Nanomaterials

Functional Analysis by Computation and Experiment

Editors: Onishi, Taku (Ed.)

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  • Targets both computational and experimental chemists who are developing nanomaterials
  • Facilitates readers’ understanding of how to analyze nanoproperties by both computational and experimental approaches
  • Explains not only the trending topic of advanced nanomaterials but also forthcoming theoretical approaches 
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eBook £79.50
price for United Kingdom (gross)
  • Due: February 3, 2020
  • ISBN 978-981-15-0006-0
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
Hardcover £99.99
price for United Kingdom (gross)
  • Due: February 4, 2020
  • ISBN 978-981-15-0005-3
  • Free shipping for individuals worldwide
About this book

This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential.

After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

About the authors

Taku Onishi is Japanese scientist. He graduated from Faculty of Science, Osaka University, Japan in 1998, and got PhD from Graduate School of Science, Osaka University, Japan in 2003. He got a permanent position at Faculty of Engineering, Mie University, Japan in 2003. He has been a guest researcher of Department of Chemistry, University of Oslo, Norway since 2010. His research covers several scientific fields such as computational chemistry, quantum physics and material science. He has served on international scientific activities: Member of Royal Society of Chemistry; Chair of Computational Chemistry (CC) symposium; Science Committee of International Conference of Computational Methods in Sciences and Engineering (ICCMSE); Editorial Board Member of Journal of Computational Methods in Sciences and Engineering (JCMSE), Cogent Chemistry and Cogent Engineering etc.


Table of contents (14 chapters)

Table of contents (14 chapters)
  • Theoretical Chemistry for Advanced Nanomaterials: Computational and Experimental Approaches

    Pages 3-23

    Onishi, Taku

  • Quantum Chemistry in Perovskite Fluoride and Hydride: Nanoscale Hydride Ion Conduction

    Pages 27-51

    Onishi, Taku

  • Local Dielectric Constant Density Analysis of High-k Dielectric Nanomaterial

    Pages 53-87

    Senami, Masato (et al.)

  • Nanoscale First-Principles Electronic Structure Simulations of Materials Relevant to Organic Electronics

    Pages 89-131

    Yanagisawa, Susumu (et al.)

  • Enabling Materials By Dimensionality: From 0D to 3D Carbon-Based Nanostructures

    Pages 135-200

    Taioli, Simone

Buy this book

eBook £79.50
price for United Kingdom (gross)
  • Due: February 3, 2020
  • ISBN 978-981-15-0006-0
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
Hardcover £99.99
price for United Kingdom (gross)
  • Due: February 4, 2020
  • ISBN 978-981-15-0005-3
  • Free shipping for individuals worldwide
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Bibliographic Information

Bibliographic Information
Book Title
Theoretical Chemistry for Advanced Nanomaterials
Book Subtitle
Functional Analysis by Computation and Experiment
Editors
  • Taku Onishi
Copyright
2020
Publisher
Springer Singapore
Copyright Holder
Springer Nature Singapore Pte Ltd.
eBook ISBN
978-981-15-0006-0
DOI
10.1007/978-981-15-0006-0
Hardcover ISBN
978-981-15-0005-3
Edition Number
1
Number of Pages
XVII, 544
Number of Illustrations
111 b/w illustrations, 203 illustrations in colour
Topics