Listar Departament: Química Física i Analítica por fuente "Inorganic Chemistry (Feb. 2012), vol. 51, no. 3, 1751–1759"
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CaSO4 and its pressure-induced phase transitions. A density functional theory study
American Chemical Society (2012-02)Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ...