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Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulations
The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen) [Formula: see text] (NCS) [Formula: see text]] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with t...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5459144/ https://www.ncbi.nlm.nih.gov/pubmed/28772535 http://dx.doi.org/10.3390/ma10020172 |