The molecular structure of PB.
(a) Solute-all-atoms and solvent center of mass rdf and other atom-atom rdfs, and (b) Time evolution of the number of solvent molecules in the different solvation shells.
Snapshots of PB in first, second, third, and fourth solvation shells.
(a) LUMO and (b) HOMO molecular orbital for PB-shell supermolecular system.
The distribution of excitation energies for PB in gas phase and in water.
Instantaneous and N-points average of first excitation energy calculated for PB in gas phase and in water.
Average excitation energies and solvatochromic shift obtained using the different computational models described in this paper.
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