Search for dissertations about: "theoretical modelling"
Showing result 21 - 25 of 443 swedish dissertations containing the words theoretical modelling.
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21. Vibrational and Structural Characterisation in Two Perovskite Challenges: A Density Functional Theory Study
Abstract : The modelling of perovskites using density functional theory (DFT) can sometimes be a challenge with many different states very close in energy. In particular, the tilting of the inscribed octahedron, as well as the formation of electron polarons, leads to states with energy differences in the meV range. READ MORE
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22. Surviving the ratchet : Modelling deleterious mutations in asexual populations
Abstract : One of the most unforgiving processes in nature is that of Muller's ratchet, a seemingly irreversible accumulation of deleterious mutations that all organisms have to deal with or face extinction. The most obvious way to avoid fitness collapse is recombination, though asexual populations usually do not have the luxury of recombining freely. READ MORE
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23. Partial methane oxidation from electronic structure calculations
Abstract : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. READ MORE
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24. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
Abstract : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. READ MORE
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25. Methane oxidation over palladium oxide: From electronic structure to catalytic conversion
Abstract : .... READ MORE