Sökning: "DFT calculations"

Visar resultat 1 - 5 av 195 avhandlingar innehållade orden DFT calculations.

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

    Detta är en avhandling från Stockholm, Sweden, 2018 : KTH Royal Institute of Technology

    Författare :Karim Elgammal; KTH.; [2018]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Physics; Fysik;

    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. First-principles calculations of polymer interactions

    Detta är en avhandling från Stockholm, Sweden, 2018 : KTH Royal Institute of Technology

    Författare :Jesper Kleis; [2005]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; polymer structure; polyvinylchloride.; polypropylene; polyethylene; sparse material systems; Density functional theory; polymer interactions; van der Waals interaction; polymer crystal; soft matter; DFT;

    Sammanfattning : This thesis reports on studies of interactions in sparse matter by first-principles calculations, in particular polymeric systems. The focus is on the three unbranched simple polymers: polyethylene (PE), isotactic polypropylene (PP) and isotactic polyvinylchloride (PVC), which together represent an important class of materials that form complexes stabilized by weak but long-range dispersive interactions. LÄS MER

  3. 3. Materials Design from ab initio Calculations

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Sa Li; Uppsala universitet.; [2004]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; DFT; MAX; Optics; phase transition; phonon; EOS; Fysik; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik;

    Sammanfattning : This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. LÄS MER

  4. 4. Computational Analysis of Carbohydrates Dynamical Properties and Interactions

    Detta är en avhandling från Stockholm : Institutionen för organisk kemi

    Författare :Robert Eklund; Stockholms universitet.; [2005]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; NATURAL SCIENCES Chemistry Organic chemistry; NATURVETENSKAP Kemi Organisk kemi;

    Sammanfattning : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. LÄS MER

  5. 5. Gilbert damping of doped permalloy from first principles calculations

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

    Författare :Fan Pan; KTH.; [2015]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Gilbert damping; DFT; Permalloy; SPR-KKR; Spin stiffness; Physics; Fysik;

    Sammanfattning : The dynamic process of how fast a spintronic device can be switched from one state to another is characterized by the Gilbert damping parameter. It has been found that the Gilbert damping along with other intrinsic properties in permalloy, can be tuned by different dopants and doping concentration. LÄS MER