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

Date

Authors

Ho, Junming

Coote, Michelle

Publisher

John Wiley & Sons Inc

Abstract

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

Keywords

Keywords: Accurate prediction; Computational protocols; Continuum solvents; Gas and solution phase; Gas-phase acidities; Solvation free energies; Thermodynamic cycle; Various densities; Density functional theory; Free energy; Solvation; Forecasting

URI

http://hdl.handle.net/1885/62271

Collections

ANU Research Publications

Source

Wiley Interdisciplinary Reviews - Computational Molecular Science

Type

Journal article

DOI

10.1002/wcms.43

Restricted until

2037-12-31

Downloads

File

Description

01_Ho_First-principles_prediction_of_2011.pdf (236.81 KB)

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