Computational spectroscopy for crystalline materials: from structure to properties
Mariela M.
Nolasco, 
*a
Pedro D.
Vaz,
b
Rafael A. F.
Serrano,
a
João T.
Martins,
a
Catarina F.
Araújo
a
and
Paulo
Ribeiro-Claro
a
*a
Pedro D.
Vaz,
b
Rafael A. F.
Serrano,
a
João T.
Martins,
a
Catarina F.
Araújo
a
and
Paulo
Ribeiro-Claro
a
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.
- This article is part of the themed collection: 2025 Highlight article collection
Please wait while we load your content...
