Fig. 4: Wavepacket dynamics on most populated conformer in 100 equilibrated solvent ensembles. | Nature Communications

Fig. 4: Wavepacket dynamics on most populated conformer in 100 equilibrated solvent ensembles.

From: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state

Fig. 4

a An ensemble of equilibrated solvent configurations is created around a representative structure of most populated cluster of the REMD. The solute NADH is kept frozen during the solvent equilibrium dynamics. b–d Populations dynamics in the three diabatic electronic states - La (left), CT (middle), Nic* (right) – during the first 200 fs after photoexcitation of the La state as a function of the relative energy difference between the CT and Lastates (i.e. ECT-ELa). The plots are generated from individual ML-MCTDH dynamics performed on 100 snapshots from the solvent equilibrium dynamics as indicated in (a), each one with characteristic solvent-modulated electronic energies, electronic and vibronic couplings. Details on the simulation can be found in Suppl. Note. 14. Source data are provided as a Source Data file.

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