An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

Liu, HS; Seifert, G; Di Valentin, C

Di Valentin, C (reprint author), Univ Milano Bicocca, Dipartimento Sci Mat, Via R Cozzi 55, I-20125 Milan, Italy.

JOURNAL OF CHEMICAL PHYSICS, 2019; 150 (9):

Abstract

Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can p......

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