A comparative description of two different hybrid solvation models is presented, both of them describe the solute at quantum-mechanical level while the solvent is treated either through a polarizable molecular mechanics force field or as a polarizable continuum di- electric. The theoretical framework of the two methods is analyzed in terms of common features as well as of eventual differences. An application to the study of solvent effects on NMR properties of solvated molecular systems is used to analyze the relative perfor- mances as well as to underline the differences in the corresponding descriptions

Solvation models for molecular properties: continuum versus discrete approaches

MENNUCCI, BENEDETTA
2008

Abstract

A comparative description of two different hybrid solvation models is presented, both of them describe the solute at quantum-mechanical level while the solvent is treated either through a polarizable molecular mechanics force field or as a polarizable continuum di- electric. The theoretical framework of the two methods is analyzed in terms of common features as well as of eventual differences. An application to the study of solvent effects on NMR properties of solvated molecular systems is used to analyze the relative perfor- mances as well as to underline the differences in the corresponding descriptions
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/125217
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