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Artículo
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023-02)
Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. One emerging area of interest is molecular spintronics, in which charge and spin degrees of freedom ...
Artículo
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
(Royal Society of Chemistry, 2023-07-31)
The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has been investigated by means of periodic DFT+U calculations, with the aim of understanding how different ...