SCC-DFTB Parameters for Fe-C Interactions

Liu, C; Batista, ER; Aguirre, NF; Yang, P; Cawkwell, MJ; Jakubikova, E

JOURNAL OF PHYSICAL CHEMISTRY A, 2020; 124 (46): 9674

Abstract

We present an optimized density-functional tight-binding (DFTB) parameterization for iron-based complexes based on the popular trans3d set of paramete......

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