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