The geometries, relativeZ–Eenergies, and second-order nonlinear responses of substituted azobenzenes are investigated using various density functional approximations. Bulky substituents with pi-electron delocalization favor larger optical responses.

The second-order nonlinear optical properties of four series of amphiphilic cationic chromophores have been investigated by means of electric field induced second harmonic generation and by combining molecular dynamics and quantum chemical calculations.

The second-order nonlinear optical (NLO) responses of a donor–acceptor stenhouse adduct (DASA) are investigated by using a computational approach combining molecular dynamics simulations and density functional theory (DFT) calculations.

Green-emitting N,B,S-doped double helicene which was prepared via straightforward four-steps route possesses |g_lum| = 1.32 × 10⁻³.

We report the synthesis of a new family of chromophores based on benzothiazole, indandione, and tricyanofuran moieties, forming aromatic neutral precursors or negatively charged quinoidal counterparts.

Two compact far-red cationic benzoquinone diimine dyes were synthesized, having molecular weights lower than 400 or 300 Da and featuring light absorption properties centered around 700 nm.