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First-principles prediction of acidities in the gas and solution phase

Ho, Junming; Coote, Michelle


This paper provides an overview of contemporary computational protocols toward accurate prediction of acidities in the gas and aqueous phase. The performance of various density functional theory (DFT) methods and ab initio composite procedures, such as th

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Wiley Interdisciplinary Reviews - Computational Molecular Science
DOI: 10.1002/wcms.43


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