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Percolation for low energy clusters and discrete symmetry breaking in classical spin systems

✍ Scribed by Hans-Otto Georgii


Publisher
Springer
Year
1981
Tongue
English
Weight
960 KB
Volume
81
Category
Article
ISSN
0010-3616

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Fast generation of broken-symmetry state
✍ Claudio Greco; Piercarlo Fantucci; Ulf Ryde; Luca de Gioia πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 315 KB

## Abstract A density functional theory study is presented regarding the energetics and the Mulliken population analyses of a quantum mechanical/molecular mechanical (QM/MM) system including multiple iron–sulfur clusters in the QM region. The [FeFe]‐hydrogenase from __Desulfovibrio desulfuricans__