Car–Parrinello molecular dynamics of QMAP-DMSO microsolvation: first-shell structure and solvent-induced polarization
Directional solute–solvent contacts can influence the electrostatic response of donor–acceptor chromophores, although such local effects are often represented only as averaged contributions in continuum solvent models. Quinolinylaminophenol (QMAP) in dimethyl sulfoxide (DMSO) was examined as an explicit first-shell mic...