Search for dissertations about: "first-principles theory"

Showing result 21 - 25 of 176 swedish dissertations containing the words first-principles theory.

  2. 21. Towards First-Principles Understanding of Biomolecular Adsorption

    Author : Svetla Chakarova Käck; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DFT; phenol; adenine; graphite; biomolecules; van der Waals interactions; denaturation; protein; lattice models; PAH dimers; adsorption;

    Abstract : A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. READ MORE

  4. 22. First principles study of tungsten-based alloys: From defect thermodynamics to phase diagrams

    Author : Leili Gharaee; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; structural materials; first-principles calculations.; point defects; tungsten alloys; irradiation;

    Abstract : Nuclear fusion is a very attractive option for energy production as it is clean, safe and efficient. The major obstacle in construction of fusion power plants is the development of materials that can tolerate the extreme operational condition especially high-energy neutron flux. READ MORE

  5. 23. First Principles Study of Molecular Electronic Devices

    Author : Wenyong Su; Yi Luo; Anna Delin; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

    Abstract : Molecular electronics is an active research area for the future information technology. The fabrication of basic electronic elements with molecules as the core-operators has been made experimentally in the laboratory in recent years. READ MORE

  6. 24. First-principles study of defects instructural materials

    Author : Li Ruihuan; Levente Vitos; Wei Luo; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : In this thesis, first we focus on the Helium (He) and He bubbles behavior in three kinds of the most promising candidate structural materials for future fusion reactor. These materials are vanadium, silicon carbide (SiC) composites, and reduced activation ferritic-martensitic (RAFM) steels. READ MORE

  7. 25. First Principles Modelling of Clean Energy Materials

    Author : Pjotrs Žguns; Natalia Skorodumova; Andrei Ruban; Susanne Mirbt; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; DFT; energy; catalysis; ionic conductors; SOFC; adatom charging; anharmonicity; configurational energy; Materials Science and Engineering; Teknisk materialvetenskap;

    Abstract : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. READ MORE