Computational spectroscopy for crystalline materials: from structure to properties

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 A. F. Serrano; João T. Martins; Catarina F. Araújo; Paulo Ribeiro-Claro

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