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dc.contributor.authorLiu, Xiandong
dc.contributor.authorCheng, Jun
dc.contributor.authorLu, Xiancai
dc.contributor.authorHe, Mengjia
dc.contributor.authorWang, Rucheng
dc.date.accessioned2017-03-13T11:28:26Z
dc.date.available2017-03-13T11:28:26Z
dc.date.issued2016-06-01
dc.identifier.citationLiu , X , Cheng , J , Lu , X , He , M & Wang , R 2016 , ' Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics ' Physical Chemistry Chemical Physics , vol. 18 , no. 22 , pp. 14911-14917 . DOI: 10.1039/c6cp01375aen
dc.identifier.issn1463-9076
dc.identifier.otherPURE: 69012032
dc.identifier.otherPURE UUID: 599a8038-3507-4d90-8fc2-81e49e362c13
dc.identifier.otherPubMed: 27189031
dc.identifier.otherScopus: 84973640335
dc.identifier.urihttp://hdl.handle.net/2164/8321
dc.descriptionAcknowledgements 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 P. R. 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 for Golden
dc.format.extent7en
dc.language.isoeng
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence. https://creativecommons.org/licenses/by/3.0/en
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleRedox potentials of aryl derivatives from hybrid functional based first principles molecular dynamicsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of Aberdeen, Chemistryen
dc.contributor.institutionUniversity of Aberdeen, Energyen
dc.description.statusPeer revieweden
dc.description.versionPublisher PDFen
dc.identifier.doihttps://doi.org/10.1039/c6cp01375a


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