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

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dc.contributor.authorHo, Junming
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T23:04:13Z
dc.date.issued2011
dc.date.updated2016-02-24T10:44:45Z
dc.description.abstractThis 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
dc.identifier.issn1759-0876
dc.identifier.urihttp://hdl.handle.net/1885/62271
dc.publisherJohn Wiley & Sons Inc
dc.sourceWiley Interdisciplinary Reviews - Computational Molecular Science
dc.subjectKeywords: 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
dc.titleFirst-principles prediction of acidities in the gas and solution phase
dc.typeJournal article
local.bibliographicCitation.issue5
local.bibliographicCitation.lastpage660
local.bibliographicCitation.startpage649
local.contributor.affiliationHo, Junming, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidHo, Junming, u4041618
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor030399 - Macromolecular and Materials Chemistry not elsewhere classified
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationU4217927xPUB682
local.identifier.citationvolume1
local.identifier.doi10.1002/wcms.43
local.identifier.scopusID2-s2.0-84858130853
local.identifier.thomsonID000296005100001
local.type.statusPublished Version

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