The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...
Truncation of orbital subspaces in TD-DFT yields an accurate description of RIXS spectra for soft X-ray K-edges.
TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation