A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure.
|Tipologia ministeriale:||Articolo su rivista|
|Appare nelle tipologie:||1.1 Articolo su rivista|