Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Spin crossover compounds are a diverse class of switchable materials with applications
ranging from data storage devices to sensors. Iron (III) spin crossover complexes have …

Zr-based metal–organic frameworks (MOFs) have been shown to be excellent catalyst
supports in heterogeneous catalysis due to their exceptional stability. Additionally, their …

A systematic study of the performance of several density functional methodologies to study
spin-crossover (SCO) on first row transition metal complexes is reported. All functionals have …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

Convergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state
energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny …

Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …

We report a Fe (II) data set of more than 23000 conformers in both low-spin (LS) and high-
spin (HS) states. This data set was generated to develop a neural network model that is …

Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …

Both [CoII (qpy)(H2O) 2] 2+ and [FeII (qpy)(H2O) 2] 2+(with qpy= 2, 2′: 6′, 2 ″: 6′′, 2‴-
quaterpyridine) are efficient homogeneous electrocatalysts and photoelectrocatalysts for the …