Fig. 3: Conformation and excited state energy distributions in host-guest systems from molecular dynamic (MD) and quantum chemistry simulations. | Nature Communications

Fig. 3: Conformation and excited state energy distributions in host-guest systems from molecular dynamic (MD) and quantum chemistry simulations.

From: Confining donor conformation distributions for efficient thermally activated delayed fluorescence with fast spin-flipping

Fig. 3

a Snapshots of the MD simulation results in thermal equilibrium state. b The distributions of the D-A dihedral angles of the investigated molecules in host-guest systems after thermal equilibrium (counting 3000 angles). c The TD-DFT calculated ΔEST and oscillator strength (f) distributions based on 50 geometries generated from MD simulations. Source data are provided as a Source Data file.

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