Sökning: "DENSITY-FUNCTIONAL-THEORY"

Visar resultat 26 - 30 av 581 avhandlingar innehållade ordet DENSITY-FUNCTIONAL-THEORY.

  1. 26. Studies of self-interaction corrections in density functional theory

    Författare :Guangde Tu; Olav Vahtras; Li Yang; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : .... LÄS MER

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

    Författare :Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
    Nyckelord :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

  4. 28. Chemical Properties of Oxidized Silver - A Density Functional Theory Study

    Författare :Simon Klacar; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

  5. 29. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters

    Författare :Zilvinas Rinkevicius; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; EPR; NMR; response theory; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : .... LÄS MER

  7. 30. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods

    Författare :Lyudmyla Telyatnyk; KTH; []
    Nyckelord :electronic g-tensor; hyperfine coupling constant; nuclear shielding tensor; spin restricted DFT; restricted-unrestricted appoach;

    Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER