Abstract:This study presents an investigation into orientation of molecular solutes at the interface of liquid water and other media. The calculation of electrostatic free energy of molecular solute is based on an extension of the polarizable continuum model (PCM) to interfacial system. The extended PCM computational scheme is incorporated with the self-consistent field procedure which is necessary to obtain more accurate electrostatic free energy and charge density distribution. The computation of non-electrostatic en… Show more
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