Crystal-structure Halide perovskites Density-functional theory DFT calculations Gold Organometallics Phosphorescence Photoluminescence Superatom Pyrimidine Single molecule magnets Photophysics Spin-orbit coupling Barium X-ray diffraction Single Molecule Magnet Hybrid perovskites Clusters Electronic properties Borides Cluster compounds Broken symmetry Nanocluster Charge transfer Exciton Density functional theory calculations GeTe Hybrid perovskite Superatoms Coordination chemistry Nonlinear optics Diazine Absorption Phase diagram Density functional calculations Ab initio calculations Dielectric confinement Electrochemistry Cluster Chemistry Tetrathiafulvalene Fluorescence NLO Solar cell Single-molecule magnets COSMO Magnets Td-dft Copper Lanthanide TD-DFT 2D perovskites Crystallinity Circularly polarized luminescence Computational chemistry Ligands Two-photon absorption Molybdenum clusters Iron Nanoclusters Photovoltaics Band structure Boron Half-wave potentials Luminescence Rashba Calculations Lanthanides DFT calculation Crystal structure Magnetic properties Chromophores Photovoltaic Quantum confinement DFT Silver Perovskites Transition metals NMR spectroscopy Emission Palladium Electron counting Ruthenium Uranium complexes Magnetism Neutron diffraction Perovskite Dyes Solar cells N ligands DFT computations Molybdenum Electron affinity Magnetic anisotropy Dysprosium Hydride Electronic structure Rare-earth metal boride carbide Silicon Density functional theory