Sökning: "first principles"

Visar resultat 1 - 5 av 879 avhandlingar innehållade orden first principles.

  1. 1. Describing interstitials in close-packed lattices : first-principles study

    Författare :Noura Al-Zoubi; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Condensed matter physics; Kondenserade materiens fysik;

    Sammanfattning : .... LÄS MER

  3. 2. Polar molecules in crystalline and surface environments : From first principles

    Författare :Maria Alfredsson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Sammanfattning : With the knowledge of the composition and structure of a chemical system, be it a molecule, a two-dimensional surface or a three-dimensional crystal, it is now possible to predict the specific properties of the compound under consideration via computational studies. Molecular and periodic Hartree-Fock and DFT calculations have been used as a tool to study polar molecules and how their properties respond to the molecular environment in a crystal or on an ionic surface. LÄS MER

  4. 3. Structural and magnetic disorder in crystalline materials : a first principles study

    Författare :Davide Gambino; Björn Alling; Pavel Korzhavyi; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. LÄS MER

  5. 4. Catalytic Water Production from First-Principles Calculations

    Författare :Gustav Karlberg; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; platinum; Monte Carlo; first-principles; hydroxyl; transition metals; density functional theory DFT ; Metropolis; oxygen; water; water production reaction; hydrogen;

    Sammanfattning : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. LÄS MER

  7. 5. Rättsprinciper som styrmedel : Allmänna rättsprinciper i EU:s domstol

    Författare :Jörgen Hettne; Ulf Bernitz; Thomas Bull; Stockholms universitet; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; EU; European Court of Justice; general principles of law; principles of administrative law; monopolies of commercial character; constitutional law; Community legal method; European law; EU-rätt; European Law; europeisk integrationsrätt;

    Sammanfattning : The topic of this thesis is the development of general principles of law in the case-law of the European Court of Justice (ECJ) and the Court of First Instance (CFI). The ECJ has based the development of Community law very largely on general principles of law that are recognised by the Member States. LÄS MER