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