Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 9 of 9 for “"NMR calculations"”.
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Calculating Magnetic Properties of Materials Using Density Functional Theory
… first principles the orbital magnetization and NMR parameters of solids. It is shown how the orbital magnetization can be evaluated using an interpolation scheme allowing the use of a very fine mesh that would be impractical using other methods. We also show how NMR chemical shielding parameters …
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Crystal structure prediction for rechargeable battery anodes
… of high-throughput crystal structure prediction calculations to predict the compositional phase diagrams of material systems that have relevance as conversion anodes in sodium- and potassium-ion batteries. The aim is to discover phase diagrams that can balance high capacity with low volume …
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Investigating the effects of magnesium on the structure and durability of radioactive waste glasses by solid-state NMR
… and growing has not been studied. Solid-state NMR is extensively applied to characterise the altered glass surface in this thesis for its power in providing atomic-level structural insights with amorphous materials being amenable to it. Its quantitative nature also affords extra advantages over …
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Atomic structures and properties of oxide interfaces
… models, yet they are essential input for any calculations. Here, this problem is tackled by ab initio random structure searching (AIRSS), or more broadly speaking, random structure searching (RSS). The initial work studies the interfaces in vertically aligned nanocomposites (VANs) that consist …
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The Ab Initio Calculation of the Chemical Shift Tensor and its Application for the Structure Determination in Ordered and Disordered Phases by Means of Solid-State Nuclear Magnetic Resonance
… taken for the simulation of various solid-state NMR experiments and the comparison to NMR measurements. In this context it was necessary to create a tool which could deal with the analysis of spin systems from arbitrary ab initio calculations. This was accomplished by the development of the …
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Exploring the Electrode-Electrolyte Interface of Electrically Conductive Layered Metal-Organic Frameworks with Nuclear Magnetic Resonance
… solid-state nuclear magnetic resonance (NMR) spectroscopy to study ion adsorption and the charging mechanisms of these materials. Further, to address a lack of feasibility studies for deployment of MOFs in supercapacitor electrodes, we conduct a Life-Cycle Assessment (LCA) against …
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Alteration mechanisms of spent nuclear fuel and characterization of potential uranium secondary phases.
… spectroscopy with a chapter dedicated on 17O NMR. For the latter, given the long alteration timeline for uranium dioxide, it is challenging to achieve sufficient alteration products for analysis within a short 4-year PhD program. Some known uranium compounds were synthesized and enriched with …
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Atomic and Electronic Structure of Complex Metal Oxides during Electrochemical Reaction with Lithium
Lithium-ion batteries have transformed energy storage and technological applications. They stand poised to convert transportation from combustion to electric engines. The discharge/charge rate is a key parameter that determines battery power output and recharge time; typically, operation is on the …