Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Electron–phonon coupling is important in many physical phenomena, eg photosynthesis,
catalysis and quantum information processing, but its impacts are difficult to grasp on the …

Metal-metal bonding interactions can engender outstanding magnetic properties in bulk
materials and molecules, and examples abound for the transition metals. Extending this …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Substituted dysprosocenium complexes of the type [Dy (Cp R) 2]+ exhibit slow magnetic
relaxation at cryogenic temperatures and have emerged as top-performing single-molecule …

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

The quantum computation of electronic energies can break the curse of dimensionality that
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …

The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …

The first example of a homoleptic f-block borolide sandwich complex is presented and
shown to be a high-performance single-molecule magnet (SMM). The bis (borolide) complex …

In recent years, dysprosium macrocycle single-molecule magnets (SMMs) have received
increasing attention due to their excellent air/thermal stability, strong magnetic anisotropy …