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