Computational spectroscopy for crystalline materials: from structure to properties

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abstract

Can computational spectroscopy predict the crystal structure of experimentally challenging systems? Once a computational model is validated, what macroscopic properties can be reliably derived from it? This review explores the potential of computational spectroscopy to address these questions by examining a few selected systems. The examples considered include inorganic cupper silicate pigment Egyptian blue, tetraalkylammonium chloride salts – key components of deep eutectic solvents – and semi-crystalline biobased furanic polyesters.

authors

Mariela M Nolasco, Pedro D Vaz, Rafael AF Serrano, João T Martins, Catarina F Araújo, Paulo Ribeiro-Claro

our authors

foto Catarina F. Araújo

Catarina F. Araújo

Researcher
foto Mariela Martins Nolasco

Mariela Martins Nolasco

Assistant Researcher
foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation

Groups

G6 - Virtual Materials and Artificial Intelligence

Projects

CICECO - Aveiro Institute of Materials (UIDB/50011/2020)

CICECO - Aveiro Institute of Materials (UIDP/50011/2020)

Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)

acknowledgements

This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI https://doi.org/10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI https://doi.org/10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI https://doi.org/10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC). FCT is also acknowledged for the PhD grant to CFA (SFRH/BD/129040/2017).

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Publication Details

type
Journal Article
year
2025
journal
CrystEngComm
volume
27
publisher
RSC
digital object identifier
10.1039/D5CE00342C
link
https://pubs.rsc.org/en/content/articlehtml/2025/ce/d5ce00342c

Journal Metrics (JCR 2019)

Journal Impact Factor
3.117
Journal Impact Factor (5 yrs)
2.933
category normalized journal percentile
66.737

Citations

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