Search for dissertations about: "B ab"

Showing result 1 - 5 of 106 swedish dissertations containing the words B ab.

2. 1. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations

   Author : Ramon Cardias Alves de Almeida; Olle Eriksson; Anders Bergman; Attila Szilva; R. B. Muniz; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; exchange interactions; non-collinear magnetism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE

4. 2. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

   Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

   Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

5. 3. Ab initio modelling of interfaces in nanocomposites for high voltage insulation

   Author : Elena Kubyshkina; B. Lars G. Jonsson; Mikael Unge; Per-Olof Åstrand; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Abstract : Dielectric nanocomposite materials have been experimentally proven to have properties that are beneficial in applications for efficient energy transport. However, today there are still no empirical models or rules that can predict the performance of a certain combination of materials in the nanocomposite, and there are also no definitive explanations of their dielectric behavior. READ MORE

6. 4. Atomic Scale Modelling in Photoelectrocatalysis : Towards the Development of Efficient Materials for Solar Fuel Production

   Author : Giane B. Damas; Carlos Moyses Araujo; Rajeev Ahuja; Clas Persson; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Photocatalytic hydrogen production; polymeric materials; donor-acceptor architecture; small molecules; density functional theory; hydrogen binding free energies; exciton binding energies; electrocatalysis; carbon dioxide conversion; formic acid production; Sn-based electrodes; Tin oxides; Ru-complexes; Metal Organic Frameworks; carbon dioxide capture.;

   Abstract : Using sunlight to produce valuable chemicals has been pointed out as an interesting alternative to deal with the well-known environmental problem related to the use of fossil fuels for energy generation. Thus, it is crucial for this field the development of novel photocatalysts that could drive the uphill reactions with high efficiency while presenting low price and toxicity. READ MORE

7. 5. Experiments and Modelling of Composite–Aluminium Bolted Joints

   Author : Hannes Wemming; Zlatan Kapidžić; Stefan B Lindström; Lars Johansson; Stefan Hallström; Linköpings universitet; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Abstract : The aeronautical industry has always strived towards weight-efficient structures since they improve aircraft performance, enable more fuel or payload, reduce cost of manufacturing and operating the aircraft, and reduce the fuel consumption and emissions. Modern airframes are often built in materials with high strength-toweight and stiffness-to-weight ratio, such as aluminium or fibre composites. READ MORE