Sökning: "calculations"

Visar resultat 1 - 5 av 2225 avhandlingar innehållade ordet calculations.

  1. 1. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology

    Författare :Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Fysik; Physics;

    Sammanfattning : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. LÄS MER

  2. 2. 11C/14C and 18F/19F kinetic isotope effects : methods, measurements and calculations

    Författare :Svante Axelsson; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  3. 3. Kinetic isotope effect studies of stereospecific and stereoselective 1,3-proton transfer in the indene system : methods, measurements, model calculations

    Författare :Olle Matsson; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  4. 4. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations

    Författare :Weimin Cao; Seshadri Seetharaman; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; sulfur; oxygen; surface adsorption; iron surface; ab initio calculations; adsorption energy; work function; difference charge density; thermodynamic stability; average velocity; Materials science; Teknisk materialvetenskap;

    Sammanfattning : In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method. Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. LÄS MER

  5. 5. Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder

    Författare :Andreas Kissavos; Igor Abrikosov; Hubert Ebert; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Mathematical physics; Theoretical Physics; Muffin-Tin Orbital method; Calculations; Magnetism; Lloyd’s formula; Mathematical physics; Matematisk fysik;

    Sammanfattning : Accurate electronic structure calculations are becoming more and more important because of the increasing need for information about systems which are hard to perform experiments on. Databases compiled from theoretical results are also being used more than ever for applications, and the reliability of the theoretical methods are of utmost importance. LÄS MER