Sökning: "DFT"

Visar resultat 6 - 10 av 404 avhandlingar innehållade ordet DFT.

  1. 6. First-principles calculations of polymer interactions

    Författare :Jesper Kleis; Chalmers tekniska högskola; []
    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. 7. Computational Studies of Metalloenzymes

    Författare :Magne Torbjörnsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; QM MM; DFT;

    Sammanfattning : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. LÄS MER

  4. 8. Modelling of alkali-ion battery electrolytes

    Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; sodium salts; ab initio; DFT; Batteries; electrolytes; lithium salts; anions;

    Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER

  5. 9. 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

  7. 10. Ab initio modelling of alkali-ion battery electrolyte properties

    Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Batteries; sodium salts; lithium salts; ab initio; DFT; electrolytes; anions;

    Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER