Fig. 1.

Molecular structures and electron densities of azobenzene. (A) Isomerization scheme with the (Left) trans and (Right) cis geometry. Both processes can be selectively achieved with high quantum yield. In this work, we simulate the $\mathit{\text{cis}}\to \mathit{\text{trans}}$ process. (B) Real-space electronic densities at a structure close to the CoIn at 90° of CNNC torsion, with the ground state (96 electrons; Left), the transition state (1 electron; Middle), and the excited state (96 electrons; Right) density.