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dc.contributor.advisorLembinen, Meeri
dc.contributor.advisorIvaništšev, Vladislav
dc.contributor.authorKaru, Karl
dc.contributor.otherTartu Ülikool. Loodus- ja täppisteaduste valdkondet
dc.contributor.otherTartu Ülikool. Keemia instituutet
dc.date.accessioned2018-05-22T09:57:01Z
dc.date.available2018-05-22T09:57:01Z
dc.date.issued2017
dc.identifier.urihttp://hdl.handle.net/10062/59961
dc.description.abstractIonic liquids have been extensively studied over the past few decades to take advantage of their fine-tunable physicochemical properties. Due to the high cost of synthesis as well as a large number of ion combinations, it is beneficial to investigate them using computational chemistry methods. At the same time, it is also challenging to find a suitable computational approach that captures the whole variety of different types of interactions present in ionic liquids. In this work, we have compared the performance of PBE, M06-L, SCAN, SCAN0, and B2PLYP density functionals when describing ionic liquids. DLPNO-CCSD(T) method extrapolated to the complete basis set limit is used as a reference. In addition,we have constructed a density functional theory-based model to evaluate the electrochemical stability and viscosity of ionic liquids. This simple yet efficient model correlates the macroscopic properties to our computational results.et
dc.language.isoenget
dc.publisherTartu Ülikoolet
dc.rightsopenAccesset
dc.subjectionic liquidset
dc.subjectquantum chemistryet
dc.subjectcomputational chemistryet
dc.subjectdensity functional theoryet
dc.subjecthigh-throughput computationet
dc.subjectelectrochemical stabilityet
dc.subjectviscosityet
dc.subject.othermagistritöödet
dc.titleComputational investigation of ionic liquidset
dc.typeThesiset


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