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