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A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution |
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| Authors: | Christian Silvio Pomelli Jacopo Tomasi Roberto Cammi |
| Abstract: | 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. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1262–1272, 2001 |
| Keywords: | molecular symmetry polarizable continuum model reaction field molecular surface molecular properties |