Search for dissertations about: "Density functional theory"
Showing result 11 - 15 of 609 swedish dissertations containing the words Density functional theory.
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11. Theory and Modelling of Functional Materials
Abstract : The diverse field of material research has been steadily expanding with a great help from computational physics, especially in the investigation of the fundamental properties of materials. This has driven the computational physics to become one of the main branches of physics, allowing for density functional theory (DFT) to develop as one of the cornerstones of material research. READ MORE
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12. Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory
Abstract : Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. READ MORE
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13. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory
Abstract : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. READ MORE
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14. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Abstract : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. READ MORE
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15. Materials Engineering Using Density Functional Theory
Abstract : This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. READ MORE