Iron (II) spin crossover (SCO) materials have been widely studied as molecular switches with
a wide variety of potential applications, including as displays, sensors, actuators or memory …

Machine learning (ML) has emerged as a powerful complement to simulation for materials
discovery by reducing time for evaluation of energies and properties at accuracy competitive …

Two acyclic tetradentate Schiff base ligands, HLX–OH (X= H and Br), were synthesised by 2:
1 condensation of either 2-pyridinecarboxaldehyde or 5-bromo-2-pyridinecarboxaldehyde …

Due to the primogenic effect, the valence shells of divalent iron Fe (II)([Ar] 3d6) and trivalent
lanthanides Ln (III)([Xe] 4fn) are compact enough to induce spin-state equilibrium for the 3d …

The utilization of spin crossover (SCO) to modulate the luminescence properties in smart
multifunctional materials and multichannel sensors is promising. However, it is challenging …

The quintet–singlet energy difference (Δ EQ/S) in Fe (II) polypyridine complexes is often
interpreted in terms of metal–ligand π interactions. DFT calculations on a series of …

The ability to identify promising candidate switchable molecules computationally, prior to
synthesis, represents a considerable advance in the development of switchable molecular …

A family of five new bis-bidentate azole–triazole Rat ligands (1, 3-bis (5-(azole)-4-isobutyl-
4H-1, 2, 4-triazol-3-yl) benzene), varying in choice of azole (2-imidazole, 4-imidazole, 1 …

The large paramagnetic shifts and short relaxation times resulting from the presence of a
paramagnetic centre complicate NMR data acquisition and interpretation in solution. As a …

Here we report the first successful attempt to identify spin-crossover compounds in solutions
of metal complexes produced by mixing different ligands and an appropriate metal salt by …