Semi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cycles

dc.contributor.authorMisheer, Natasha
dc.contributor.authorNdungu, Patrick
dc.contributor.authorPretorius, Jan A.
dc.contributor.emailjannie.pretorius@up.ac.zaen_US
dc.date.accessioned2024-10-23T07:12:15Z
dc.date.available2024-10-23T07:12:15Z
dc.date.issued2024-10
dc.descriptionDATA AVAILABILITY : The data used to support the findings of this study are included in the article and within the supplementary information file.en_US
dc.description.abstractPlease read abstract in the article.en_US
dc.description.departmentCentre for the Advancement of Scholarshipen_US
dc.description.departmentChemistryen_US
dc.description.librarianhj2024en_US
dc.description.sdgSDG-06:Clean water and sanitationen_US
dc.description.sponsorshipThe Faculty of Natural and Agricultural Sciences, at the University of Pretoria.en_US
dc.description.urihttp://www.cell.com/heliyonen_US
dc.identifier.citationMisheer, N., Ndungu, P.G. & Pretorius, J.A. 2024, 'Semi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cycles', Heliyon, vol. 10, no.20, art. e38796, pp. 1-15, doi : 10.1016/j.heliyon.2024.e38796.en_US
dc.identifier.issn2405-8440 (online)
dc.identifier.other10.1016/j.heliyon.2024.e38796
dc.identifier.urihttp://hdl.handle.net/2263/98720
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.rights© 2024 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).en_US
dc.subjectNatural organic matter (NOM)en_US
dc.subjectChlorine dioxide (ClO2)en_US
dc.subjectGibbs ensemble Monte Carlo (GEMC)en_US
dc.subjectSemi-empirical quantumen_US
dc.subjectRadicalsen_US
dc.subjectIonsen_US
dc.subjectWater treatment cyclesen_US
dc.subjectSDG-06: Clean water and sanitationen_US
dc.titleSemi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cyclesen_US
dc.typeArticleen_US

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