Sökning: "Ab initio"

Visar resultat 21 - 25 av 251 avhandlingar innehållade orden Ab initio.

  1. 21. Ab initio prediction of the mechanical properties of alloys

    Detta är en avhandling från Stockholm : KTH Royal Institute of Technology

    Författare :Guisheng Wang; KTH.; [2015]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Industriell ekonomi och organisation; Industrial Engineering and Management;

    Sammanfattning : At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. LÄS MER

  2. 22. Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors

    Detta är en avhandling från Stockholm : KTH Royal Institute of Technology

    Författare :Karim Elgammal; KTH.; [2016]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; graphene; sensors; Quantum Espresso; ab-initio; Physics; Fysik;

    Sammanfattning : Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. LÄS MER

  3. 23. Effects of disorder in metallic systems from First-Principles calculations

    Detta är en avhandling från Linköping : Linköping University Electronic Press

    Författare :Christian Asker; Linköpings universitet.; Linköpings universitet.; [2010]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Iron; Nickel; Magnesium; Manganese; Molybdenum; Zirconium; Elastic Constants; High pressure; Earth s core; Density-functional theory; Ab-initio; First-Principles; Core-level shifts; Molecular Dynamics; Phonons; Dynamical Instability; NATURAL SCIENCES Physics Condensed matter physics; NATURVETENSKAP Fysik Kondenserade materiens fysik; NATURAL SCIENCES Physics Other physics Computational physics; NATURVETENSKAP Fysik Övrig fysik Beräkningsfysik;

    Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER

  4. 24. A mapping of the interactions between a moth sex pheromone component and its receptor

    Detta är en avhandling från Organic Chemistry, Lund University

    Författare :Anna-Lena Gustavsson; [1996]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; chiral recognition; bioactive conformation; structure-activity; Agrotis segetum; Z -5-decenyl acetate; pheromone analogues; single-cell electrophysiology; molecular mechanics; ab initio; MM3; quantum mechanical calculations; 3D-QSAR; bioisosteres; Organisk kemi;

    Sammanfattning : Popular Abstract in Swedish Insekter kommunicerar med dofter. De artspecifika kemiska substanser som används mellan individer kallas feromoner. Hos sädesbroddflyet, Agrotis segetum, producerar honan en "parfym", ett sexualferomon som består av flera komponenter, för att locka till sig en hane. LÄS MER

  5. 25. Mechanisms of Anion Reactions from the lab to ionospheres

    Detta är en avhandling från Stockholm : Department of Physics, Stockholm University

    Författare :Fredrik Lindén; Stockholms universitet.; [2018]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; anion; complex molecules; cross section; electron transfer; heavy ions; ionosphere; nitriles; quantum chemistry; spectroscopy; kemisk fysik; Chemical Physics;

    Sammanfattning : A multitude of heavy neutral and ionic molecules have been discovered by the Cassini Plasma Spectrometer in the ionosphere of Saturn's largest moon Titan. However, only three cyano anions were explicitly identified there, namely CN-, C3N- and C5N-. LÄS MER