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