Fig. 5: 13P-CO₂ complexation and guest release.

a 13P-CO₂ system at 500 (i), 950 (ii), 1318 (iii), and 1600 (iv) fs throughout the 300  K simulation, corresponding to some of the local maxima in the electron delocalization (δ) between CO₂ and NH₂, δ(CO₂,NH₂). b Correlation maps between the electronic and geometrical descriptors (i.e., the distance between the centers of mass, ∣R∣) for the CO₂-Ph⁴ (j), CO₂-\({\rm{NH}}_{2}^{1}\) (jj), and \({\rm{NH}}_{2}^{3}\)-\({\rm{NH}}_{2}^{4}\) (jjj) contacts throughout the 300 K simulation. Blue dots indicate those binding events exclusively predicted by SchNet4AIM, whereas magenta ones show contacts simultaneously (±10 fs) estimated by the geometrical and electronic metrics. Each tick corresponds to 1000 fs. c 13P-CO₂ system at 0, 100, 150, and 250 fs throughout the 900 K simulation, along with the SchNet4AIM computed electron delocalization between neighboring NH₂ moieties, δ(NH₂–NH₂). For the electronic metrics, reported in electrons (e⁻), the raw and bin-averaged data are shown. Time is reported in femtoseconds (fs). Source data are provided as a Source Data file.