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A universal approach for continuum solvent pK a calculations: are we there yet?

Ho, Junming; Coote, Michelle

Description

This paper reviews several pKa calculation strategies that are commonly used in aqueous acidity predictions. Among those investigated were the direct or absolute method, the proton exchange scheme, and the hybrid cluster-continuum (Pliego and Riveros) and implicit-explicit (Kelly, Cramer and Truhlar) models. Additionally, these protocols are applied in the pKa calculation of 55 neutral organic and inorganic acids in conjunction with various solvent models, including the CPCM-UAKS/UAHF, IPCM,...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/58183
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-009-0667-0

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