A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution

Authors
Pomelli, CS Tomasi, J Cammi, R
Citation
Cs. Pomelli et al., A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution, J COMPUT CH, 22(12), 2001, pp. 1262-1272
Citations number
33
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
22
Issue
12
Year of publication
2001
Pages
1262 - 1272
Database
ISI
SICI code
0192-8651(200109)22:12<1262:ASATOT>2.0.ZU;2-W
Abstract
A procedure to partition the GEPOL molecular surface into tesserae that res pects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuu m Model with the same symmetry of the nuclear potential. Several applicatio ns are reported and discussed to evaluate the performance of this new proce dure. (C) 2001 John Wiley & Sons, Inc.