Complete DFT and TD-DFT investigation of Curcumin_3OH using ORCA including geometry optimization, HOMO-LUMO analysis, global reactivity descriptors and UV-Vis spectrum prediction.

Graph Neural Networks (SchNet & DMPNN) for HOMO-LUMO gap prediction of quinone derivatives — DFT B3LYP/6-31G* dataset, Optuna HPO, stratified 5-fold CV