Density functional theory calculations Cluster Electron affinity Single-molecule magnet Fluorescence TD-DFT Transition metals DFT Borides Dyes Quantum confinement Chemistry Emission Magnetic anisotropy Octupoles Metallaborane Boron Hydride Halide perovskites Silicon GeTe Tetrathiafulvalene Coordination chemistry NMR spectroscopy Density functional theory Td-dft Electrochemistry Palladium Exciton Ruthenium Electron counting Clusters Superatoms Gold Hydrides Iron Single-molecule magnets Neutron diffraction Push-pull chromophores Silver Photovoltaics Density functional calculations Photochromism Rhenium Rashba Chromophores Magnetic properties Phase diagram Hybrid perovskites Ab initio calculations Solar cell Semiconductor Nanocluster Dielectric confinement Single molecule magnets Crystal structure Photovoltaic Copper DFT calculation Cluster compounds Electronic properties Photoluminescence DFT calculations Perovskites Broken symmetry Spin-orbit coupling Hybrid perovskite Magnetic exchange coupling Dysprosium Molybdenum Molybdenum clusters Mixed-valence Ligands Rare-earth metal boride carbide Lanthanides O ligands Magnetism X-ray diffraction Photophysics NLO Photophysical properties Half-wave potentials Solar cells Superatom Luminescence Crystal-structure Isocyanurates Charge transfer Nanoclusters Lanthanide Nonlinear optics Quantum wells Single Molecule Magnet Density-functional theory Computational chemistry Perovskite Electronic structure Two-photon absorption Uranium complexes Iminopyridine