Solid State Chemistry: Computational Chemical Analysis for Materials Science

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

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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 the view of their experimental counterparts. We focus on elemental, structural and chemical analyses of complex advanced materials, either homogeneous or heterogeneous targets.
Original languageEnglish
Title of host publicationComputational Techniques for Analytical Chemistry and Bioanalysis
EditorsPhilippe B. Wilson, Martin Grootveld
PublisherRoyal Society of Chemistry
ISBN (Electronic)9781788019859
ISBN (Print)9781788014618
Publication statusAccepted/In press - 2020

Publication series

NameTheoretical and Computational Chemistry Series
PublisherRoyal Society of Chemistry
ISSN (Print)2041-3181

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  • Cite this

    da Silva, E. L., Galmarini, S., Maurizi, L., dos Santos, M. J. C., Yang, T., Cooke, D., & Molinari, M. (Accepted/In press). Solid State Chemistry: Computational Chemical Analysis for Materials Science. In P. B. Wilson, & M. Grootveld (Eds.), Computational Techniques for Analytical Chemistry and Bioanalysis (Theoretical and Computational Chemistry Series). Royal Society of Chemistry.