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