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