Search for dissertations about: "reverse Monte Carlo"
Showing result 1 - 5 of 23 swedish dissertations containing the words reverse Monte Carlo.
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1. Structure Modeling with X-ray Absorption and Reverse Monte Carlo: Applications to Water
Abstract : Water is an important substance. It is part of us, of our environment, and is a fundamental prerequisite for the existence of life as we know it. The structure of water is still, after over 100 years of research on the subject, however under debate. READ MORE
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2. Neutron scattering and reverse Monte Carlo simulation studies of a polymer electrolyte, PPO-LiClO4
Abstract : .... READ MORE
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3. Beyond average crystal structures: understanding extended and local environments in proton-conducting Sc-substituted BaTiO3 perovskites
Abstract : Proton conducting ceramics are very promising for applications concerned with energy sourcing with cleaner, safer, more abundant and cheaper alternatives to fossil fuels. These materials are still in development and advances in the field depend on a better understanding of the role of defects, their identification and location in the host framework, and the assessment of their short- and long-range dynamics and kinetics. READ MORE
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4. Atomic short-range order, optical and electronic properties of amorphous transition metal oxides : An experimental and theoretical study of amorphous titanium aTiO2 and tungsten aWO3 solid thin-film oxides
Abstract : Amorphous transition metal oxides [aTMOs], have emerged as innovative functional materials for wide-ranging electronic, optical and energy-related applications. However, no systematic and broadly applicable method exists to assess their atomic-scale correlations, and since the optical and electronic processes are local structure-dependent, still there are not well-stablished mechanisms that suitably explain the physical properties of aTMOs. READ MORE
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5. Simulation of Core-Level Spectra of H-bonded Systems
Abstract : The thesis consists of three related projects where attempts have been made to simulate X-Ray Absorption (XAS) spectra of water and hexagonal ice, static non-resonant X-ray Emission (XES) spectrum of water and to apply the semi-classical approximation to Kramers-Heisenberg formula (SCKH) formalism to calculate the non-resonant XES spectrum of water and methanol. The first project is devoted to an investigation of the performance of damped response theory in combination with the DFT electronic structure method (CPP-DFT) in XAS spectrum simulations of liquid water. READ MORE
