Solid State Chemistry: Computational Chemical Analysis for Materials Science

Lora da Silva, Estelina; Galmarini, Sandra; Maurizi, Lionel; Cesar dos Santos, Mario Jorge; Yang, Tao; Cooke, David J.; Molinari, Marco

doi:10.1039/9781788015882-00287

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Theoretical and Computational Chemistry Series

Computational Techniques for Analytical Chemistry and Bioanalysis

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DOI:

https://doi.org/10.1039/9781788015882

Hardback ISBN:

978-1-78801-461-8

PDF ISBN:

978-1-78801-588-2

EPUB ISBN:

978-1-78801-985-9

Special Collection: 2020 ebook collection

Series: Theoretical and Computational Chemistry Series

No. of Pages:

366

Publication date:

08 Dec 2020

Book Chapter

Chapter 8: Solid State Chemistry: Computational Chemical Analysis for Materials Science

Estelina Lora da Silva

FIMUP, Departamento de Física e Astronomia da Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687

4169-007 Porto

Portugal

Instituto de Diseño para la Fabricación y Producción Automatizada, and MALTA Consolider Team, Universitat Politècnica de València

Camí de Vera s/n

46022 València

Spain

https://orcid.org/0000-0002-7093-3266

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Sandra Galmarini

Empa Materials Science and Technology

Dubendorf

Switzerland

https://orcid.org/0000-0003-2183-3100

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Lionel Maurizi

Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS – Université Bourgogne Franche-Comté

BP 47870

F-21078 Dijon cedex

France

https://orcid.org/0000-0002-6346-7623

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Mario Jorge Cesar dos Santos

Instituto de Diseño para la Fabricación y Producción Automatizada, and MALTA Consolider Team, Universitat Politècnica de València

Camí de Vera s/n

46022 València

Spain

https://orcid.org/0000-0002-3114-7473

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Tao Yang

College of New Materials and New Energies, Shenzhen Technology University

Shenzhen, 518118

China

https://orcid.org/0000-0002-4053-124X

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David J. Cooke

Department of Chemical Sciences, School of Applied Sciences, University of Huddersfield

Queensgate

Huddersfield HD1 3DH

United Kingdom

[email protected]

https://orcid.org/0000-0001-5996-7900

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Marco Molinari

Department of Chemical Sciences, School of Applied Sciences, University of Huddersfield

Queensgate

Huddersfield HD1 3DH

United Kingdom

[email protected]

https://orcid.org/0000-0001-7144-6075

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Doi:

https://doi.org/10.1039/9781788015882-00287

Published:

08 Dec 2020
Special Collection: 2020 ebook collection

Series: Theoretical and Computational Chemistry Series

Page range:

287 - 334

We present an overview of computational analytical methodologies and protocols applied to materials analysis, and their surfaces and interfaces with the surrounding environments. As we discuss the current advances and limitations of in-silico measurements applied to materials science, we highlight their complementary achievements and their innovative predictions in view of their experimental counterparts. We focus on elemental, structural and chemical analyses of complex advanced materials, for either homogeneous or heterogeneous targets.

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