Search for dissertations about: "Computational atomic structure"

Showing result 16 - 20 of 65 swedish dissertations containing the words Computational atomic structure.

  2. 16. Atomic-scale investigation of interfacial structures in WC-Co at finite temperatures

    Author : Erik Fransson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; complexions; phase diagrams; interfaces; force constants; cluster expansions; atomic-scale modeling; free energies; cemented carbides; WC--Co;

    Abstract : WC-Co cemented carbides combine superb hardness with high toughness making them ideal for usage in high-speed machining of steels and in wear resistance tools. These excellent mechanical properties are to a large extent dependent on the microstructure and thus the interfacial properties of the material. READ MORE

  4. 17. Computational Studies of Electron Transport in Nanoscale Devices

    Author : Henrik Löfås; Rajeev Ahuja; Jan Isberg; Fabian Pauly; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular electronics; Organosilicon chemistry; Diamond; Molecular switches; Nanoelectrode bridge platform; Molecular cords; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics;

    Abstract : In this thesis, a combination of density functional theory (DFT) based calculations and nonequilibrium Green’s functions are employed to investigate electron transport in molecular switches, molecular cords and nanoscale devices.  Molecular electronic devices have been proposed as an approach to complement today’s silicon based electronic devices. READ MORE

  5. 18. Bridging the gap between computational chemistry and macromolecular crystallography

    Author : Octav Caldararu; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein structure; X-ray crystallography; Neutron crystallography; Quantum mechanics; QM MM; Quantum refinement; Ensemble refinement; Water structure;

    Abstract : Knowledge of the atomic structure of biomolecules, such as proteins, is paramount to understanding their function and interactions in the human body. For example, knowledge of the atomic structure of a target protein is crucial for developing drugs that bind strongly to it and thus help cure diverse diseases. READ MORE

  6. 19. Computational studies of DNA sequencing with graphene nanopores

    Author : Lijun Liang; Yaoquan Tu; Alexander Lyubartsev; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DNA sequencing; Graphene nanopore; Molecular dynamic simulation; Kemi; Chemistry;

    Abstract :     The aim of DNA sequencing is to obtain the order of DNA composition comprising the base pairs A (adenine) T (thymine), and C (cytosine) G (guanine). The fast development of DNA sequencing technology allows us to better understand the relationships among diseases, inheritance, and individuality. READ MORE

  7. 20. Theoretical and Computational Studies on the Physics of Applied Magnetism : Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering

    Author : Alexander Edström; Jan Rusz; Olle Eriksson; Patrick Bruno; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetism; Magnetic anisotropy; DFT; Permanent magnets; Electron vortex beams; Electron microscopy; Electron scattering; Multislice methods; Magnetism; magnetisk anisotropi; permanentmagneter; täthetsfunktionalteori; elektronmikroskopi; elektronvirvelstrålar; elektronspridningsteori; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. READ MORE