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Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

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dc.contributor.authorLiu, Xiandong
dc.contributor.authorCheng, Jun
dc.contributor.authorHe, Mengjia
dc.contributor.authorLu, Xiancai
dc.contributor.authorWang, Rucheng
dc.contributor.institutionUniversity of Aberdeen.Chemistryen
dc.contributor.institutionUniversity of Aberdeen.Energyen
dc.date.accessioned2017-03-20T17:37:12Z
dc.date.available2017-03-20T17:37:12Z
dc.date.issued2016-10-07
dc.descriptionAcknowledgements We thank Matthias Krack for supplying us with the pseudopotential and basis sets for U. We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of PR China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold 4 Gold.en
dc.description.statusPeer revieweden
dc.format.extent9
dc.format.extent2504862
dc.identifier72577436
dc.identifier109db1c2-2af7-454e-b1dd-88de8dde0781
dc.identifier000385172600028
dc.identifier84988664634
dc.identifier.citationLiu, X, Cheng, J, He, M, Lu, X & Wang, R 2016, 'Acidity constants and redox potentials of uranyl ions in hydrothermal solutions', Physical Chemistry Chemical Physics, vol. 18, no. 37, pp. 26040-26048. https://doi.org/10.1039/c6cp03469aen
dc.identifier.doi10.1039/c6cp03469a
dc.identifier.iss37en
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/2164/8358
dc.identifier.vol18en
dc.language.isoeng
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.subjectDENSITY-FUNCTIONAL THEORYen
dc.subject1ST-PRINCIPLES MOLECULAR-DYNAMICSen
dc.subjectTRANSITION-METAL CATIONSen
dc.subjectAQUEOUS-SOLUTIONen
dc.subjectFREE-ENERGYen
dc.subjectCOMPUTATIONAL ELECTROCHEMISTRYen
dc.subjectTHERMODYNAMIC PROPERTIESen
dc.subjectHYDROLYSIS CONSTANTSen
dc.subjectELECTRONIC-STRUCTUREen
dc.subjectCHLORO COMPLEXESen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleAcidity constants and redox potentials of uranyl ions in hydrothermal solutionsen
dc.typeJournal articleen

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