Sirvi Autor "Karu, Karl" järgi

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Andmebaas ioonsete vedelike arvutatud omadustest
(Tartu Ülikool, 2015) Karu, Karl; Ivaništšev, Vladislav; Tartu Ülikool. Loodus- ja tehnoloogiateaduskond; Tartu Ülikool. Keemia instituut
Apple'i brändi lojaalsus Eesti näitel
(Tartu Ülikooli Pärnu kolledž, 2017) Karu, Karl; Männikus, Grete, juhendaja; Tartu Ülikool. Pärnu Kolledž; Tartu Ülikool. Sotsiaalteaduste valdkond; Tartu Ülikool. Pärnu Kolledž. Ettevõtlusosakond
Computational investigation of ionic liquids
(Tartu Ülikool, 2017) Karu, Karl; Lembinen, Meeri; Ivaništšev, Vladislav; Tartu Ülikool. Loodus- ja täppisteaduste valdkond; Tartu Ülikool. Keemia instituut
Ionic 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.