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