An analysis of the mathematical properties of the polarizable continuum model equations leads to a linear scaling implementation of it. The method introduced allows exploring the properties of very large molecular systems in condensed phase at a reasonable computational cost. (C) 2001 Elsevier Science B.V. All rights reserved.
Description of the solvent effects for large molecules: a linear scaling procedure RID E-4986-2010
POMELLI, CHRISTIAN SILVIO;
2001-01-01
Abstract
An analysis of the mathematical properties of the polarizable continuum model equations leads to a linear scaling implementation of it. The method introduced allows exploring the properties of very large molecular systems in condensed phase at a reasonable computational cost. (C) 2001 Elsevier Science B.V. All rights reserved.File in questo prodotto:
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