Spin‐crossover (SCO) complexes are an ongoing challenge to quantum chemistry due to
the delicate balance of their electronic and entropic contributions to the adiabatic enthalpy …

Highly accurate estimates of the high-spin/low-spin energy difference Δ E HLel in the high-
spin complexes [Fe (NCH) 6] 2+ and [Co (NCH) 6] 2+ have been obtained from the results of …

Pseudo-octahedral complexes of iron find applications as switches in molecular electronic
devices, materials for data storage, and, more recently, as candidates for dye-sensitizers in …

Octahedral Fe 2+ molecules are particularly interesting as they often exhibit a spin-
crossover transition. In spite of the many efforts aimed at assessing the performances of …

Previous work testing density functionals for use in calculating high-spin–low-spin energy
differences, Δ E HL⁠, for iron (II) spin-crossover transitions has tended to conclude that only …

Investigation of the excited‐state decay dynamics of transition‐metal systems is a crucial
step for the development of photoswitchable molecular based materials with applications in …

The electronic structure relevant to low spin (LS)↔ high spin (HS) transitions in Fe (II)
coordination compounds with a FeN6 core are studied. The selected [Fe (tz) 6] 2+(1)(tz= 1H …

We report a comprehensive analysis of the hysteresis behavior in a series of well-
characterized spin-crossover Fe (II) materials. On the basis of the available X-ray data and …

This study aims to assess present day density functionals in the description of spin crossover
iron (II) complexes. Two recently synthesized spin crossover complexes were considered …

Ferrous iron (II) hexacyanide in aqueous solutions is known to undergo photoionization and
photoaquation reactions depending on the excitation wavelength. To investigate this …