Han-Shen Xin

Density functional theory study on the electronic structure and excited-state modulation of naphthalene diimide derivatives.

Naphthalene diimide (NDI) derivatives are widely used as n-type organic semiconductors, but quantitative structure-property relationships for this class remain incomplete. Most existing DFT studies map frontier orbital energies without providing bond-level descriptors or predictive models. Here, we combine DFT, TD-DFT,...