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